(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C35H56O6Si — CID 91373281

IUPAC(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC(O[Si](C(C)C)(C(C)C)C(C)C)C=CC[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C35H56O6Si/c1-24(2)42(25(3)4,26(5)6)41-31-17-12-18-32(33-23-37-35(9,10)40-33)39-34(36)19-13-15-29-14-11-16-30(38-29)21-27(7)20-28(8)22-31/h11-12,14,17,24-27,29-33H,8,15-16,18,20-23H2,1-7,9-10H3/t27-,29-,30-,31?,32-,33-/m0/s1
InChIKeyKDPWMRVJEUUEQZ-PASMNNOISA-N
MW600.91 g/mol
LogP8.04
Rot. Bonds6

About (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 91373281) has the molecular formula C35H56O6Si and a molecular weight of 600.91 g/mol. Its IUPAC name is (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID91373281
Molecular FormulaC35H56O6Si
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC(O[Si](C(C)C)(C(C)C)C(C)C)C=CC[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C35H56O6Si/c1-24(2)42(25(3)4,26(5)6)41-31-17-12-18-32(33-23-37-35(9,10)40-33)39-34(36)19-13-15-29-14-11-16-30(38-29)21-27(7)20-28(8)22-31/h11-12,14,17,24-27,29-33H,8,15-16,18,20-23H2,1-7,9-10H3/t27-,29-,30-,31?,32-,33-/m0/s1
InChIKeyKDPWMRVJEUUEQZ-PASMNNOISA-N
XLogP8.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 58.04
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': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate
CID 15953637
(1S,4E,6R,10R,11E,13E,15S,18R,19R,20S)-8,8,15-trimethyl-18-[(2R)-pent-4-yn-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15984616
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2S,3E)-2-methylhexa-3,5-dienoate
CID 102157943
[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate
CID 134942019
(1R,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 58700111
(1R,2E,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 58714754
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026936
(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026967
4-[(2R,6R)-2-[(2S,7E,10S,11S,12E)-6-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-11-methoxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59026975
4-[(2R,6R)-2-[(E,2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59027058
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59027076
(1R,7S,9E,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59280801

Frequently Asked Questions

What is the IUPAC name of (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 91373281) is (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.
What is the SMILES notation for (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CC(O[Si](C(C)C)(C(C)C)C(C)C)C=CC[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.
What is the InChIKey of (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is KDPWMRVJEUUEQZ-PASMNNOISA-N. The full InChI is InChI=1S/C35H56O6Si/c1-24(2)42(25(3)4,26(5)6)41-31-17-12-18-32(33-23-37-35(9,10)40-33)39-34(36)19-13-15-29-14-11-16-30(38-29)21-27(7)20-28(8)22-31/h11-12,14,17,24-27,29-33H,8,15-16,18,20-23H2,1-7,9-10H3/t27-,29-,30-,31?,32-,33-/m0/s1.
What are the key properties of (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 600.91 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 91373281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).