(1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C40H64O6Si — CID 59813125

IUPAC(1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)O[Si](C(C)C)(C(C)C)C(C)C)C[C@H]3O[C@H]3[C@@H](C)C1)O2
InChIInChI=1S/C40H64O6Si/c1-26(2)47(27(3)4,28(5)6)46-36(18-17-34-23-29(7)19-20-42-34)37-25-38-40(45-38)32(10)22-30(8)21-31(9)24-35-15-11-13-33(43-35)14-12-16-39(41)44-37/h11-13,16-19,26-28,31-38,40H,8,14-15,20-25H2,1-7,9-10H3/b16-12+,18-17+/t31-,32-,33-,34+,35-,36-,37-,38+,40-/m0/s1
InChIKeyFLQIENIXJMDFHA-CKOXQTMHSA-N
MW669.03 g/mol
LogP9.58
Rot. Bonds8

About (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 59813125) has the molecular formula C40H64O6Si and a molecular weight of 669.03 g/mol. Its IUPAC name is (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID59813125
Molecular FormulaC40H64O6Si
Molecular Weight669.03 g/mol
Exact Mass668.45
IUPAC Name(1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)O[Si](C(C)C)(C(C)C)C(C)C)C[C@H]3O[C@H]3[C@@H](C)C1)O2
InChIInChI=1S/C40H64O6Si/c1-26(2)47(27(3)4,28(5)6)46-36(18-17-34-23-29(7)19-20-42-34)37-25-38-40(45-38)32(10)22-30(8)21-31(9)24-35-15-11-13-33(43-35)14-12-16-39(41)44-37/h11-13,16-19,26-28,31-38,40H,8,14-15,20-25H2,1-7,9-10H3/b16-12+,18-17+/t31-,32-,33-,34+,35-,36-,37-,38+,40-/m0/s1
InChIKeyFLQIENIXJMDFHA-CKOXQTMHSA-N
XLogP9.58
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.03
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one with MolForge

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Related Compounds

(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10864370
[(1R,3S,7S,8R,10S,12S,15Z,18R)-12-[(E,1S)-1-acetyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 44369610
[(E,1S)-1-[(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-12-yl]-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl] acetate
CID 44369766
(1R,3S,7S,8S,10S,12S,15Z,18R)-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369845
Neolaulimalide
CID 10391772
Fijianolide
CID 129684479
4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 11204988
(1R,3S,7S,8R,10S,12S,15Z,18R)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11468287
[(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate
CID 11700830
(2R)-2-[(E,1R,2S,4R)-2,4,6-trimethyl-1-trimethylsilyloxyoct-6-enyl]-2H-furan-5-one
CID 11954682
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
CID 101185242

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 59813125) is (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)O[Si](C(C)C)(C(C)C)C(C)C)C[C@H]3O[C@H]3[C@@H](C)C1)O2.
What is the InChIKey of (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is FLQIENIXJMDFHA-CKOXQTMHSA-N. The full InChI is InChI=1S/C40H64O6Si/c1-26(2)47(27(3)4,28(5)6)46-36(18-17-34-23-29(7)19-20-42-34)37-25-38-40(45-38)32(10)22-30(8)21-31(9)24-35-15-11-13-33(43-35)14-12-16-39(41)44-37/h11-13,16-19,26-28,31-38,40H,8,14-15,20-25H2,1-7,9-10H3/b16-12+,18-17+/t31-,32-,33-,34+,35-,36-,37-,38+,40-/m0/s1.
What are the key properties of (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 669.03 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,10R,12S,15Z,18R)-3,7-dimethyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 59813125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).