(2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one

C37H58O6Si — CID 102182075

IUPAC(2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one
SMILESC=C[C@@H](C)CC[C@H]1O[C@@H](c2c(C#C[C@@H](C)C[C@H](C)CC(=C)C)c(OC)c(C)c(OC)c2O[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C37H58O6Si/c1-16-24(4)18-20-30-27(7)35(38)42-36(41-30)31-29(19-17-25(5)22-26(6)21-23(2)3)32(39-12)28(8)33(40-13)34(31)43-44(14,15)37(9,10)11/h16,24-27,30,36H,1-2,18,20-22H2,3-15H3/t24-,25-,26-,27+,30-,36-/m1/s1
InChIKeyDXFXYZHCQVSTLC-LUKBNYDHSA-N
MW626.95 g/mol
LogP9.56
Rot. Bonds13

About (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one

(2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one (PubChem CID 102182075) has the molecular formula C37H58O6Si and a molecular weight of 626.95 g/mol. Its IUPAC name is (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one
PubChem CID102182075
Molecular FormulaC37H58O6Si
Molecular Weight626.95 g/mol
Exact Mass626.40
IUPAC Name(2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one
SMILESC=C[C@@H](C)CC[C@H]1O[C@@H](c2c(C#C[C@@H](C)C[C@H](C)CC(=C)C)c(OC)c(C)c(OC)c2O[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1C
InChIInChI=1S/C37H58O6Si/c1-16-24(4)18-20-30-27(7)35(38)42-36(41-30)31-29(19-17-25(5)22-26(6)21-23(2)3)32(39-12)28(8)33(40-13)34(31)43-44(14,15)37(9,10)11/h16,24-27,30,36H,1-2,18,20-22H2,3-15H3/t24-,25-,26-,27+,30-,36-/m1/s1
InChIKeyDXFXYZHCQVSTLC-LUKBNYDHSA-N
XLogP9.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.95
LogP ≤ 59.56
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol
CID 11764198
(3S,4S)-4-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxetan-2-one
CID 10500503
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 154709049
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 11737786
1-(5-bromo-3-methoxy-4-methyl-2-pyridinyl)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-en-1-ol
CID 158243588
(4R,6S)-4,6-dimethyloct-7-en-2-one
CID 59788969
(2S,5S,6S)-5-methyl-2-[(2S)-2-[(1R,2R)-2-methylcyclopropyl]-2-tri(propan-2-yl)silyloxyethyl]-6-[2-tri(propan-2-yl)silyloxyethyl]-1,3-dioxan-4-one
CID 11846915
(1R)-1-[(2R,4R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxolan-2-yl]prop-2-en-1-ol
CID 11449451
(4R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-methylideneoct-7-en-4-ol
CID 134832360
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
CID 156755177
[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 91199915
[(1S,1aR,3R,7bS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-3,6-dimethyl-1-propyl-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol
CID 11620772

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one?
The IUPAC name of (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one (CID 102182075) is (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one?
The canonical SMILES for (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one is C=C[C@@H](C)CC[C@H]1O[C@@H](c2c(C#C[C@@H](C)C[C@H](C)CC(=C)C)c(OC)c(C)c(OC)c2O[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1C.
What is the InChIKey of (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one?
The InChIKey is DXFXYZHCQVSTLC-LUKBNYDHSA-N. The full InChI is InChI=1S/C37H58O6Si/c1-16-24(4)18-20-30-27(7)35(38)42-36(41-30)31-29(19-17-25(5)22-26(6)21-23(2)3)32(39-12)28(8)33(40-13)34(31)43-44(14,15)37(9,10)11/h16,24-27,30,36H,1-2,18,20-22H2,3-15H3/t24-,25-,26-,27+,30-,36-/m1/s1.
What are the key properties of (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one?
(2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one has a molecular weight of 626.95 g/mol, XLogP of 9.56, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one is sourced from PubChem (CID 102182075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).