(1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione

C39H70O11Si — CID 11308666

IUPAC(1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C2=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O1)O2)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H70O11Si/c1-15-29(22-48-51(25(2)3,26(4)5)27(6)7)16-28(8)33-19-31(44-13)21-35(46-23-42-11)39(9,10)36-18-30(40)17-32(49-36)20-34(45-14)37(38(41)50-33)47-24-43-12/h16,18,25-27,29,31-35,37H,15,17,19-24H2,1-14H3/b28-16-/t29-,31-,32-,33+,34-,35+,37+/m1/s1
InChIKeyOXTSCUCVZUQMHL-YMCNFNDFSA-N
MW743.06 g/mol
LogP7.52
Rot. Bonds17

About (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione

(1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione (PubChem CID 11308666) has the molecular formula C39H70O11Si and a molecular weight of 743.06 g/mol. Its IUPAC name is (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione.

Molecular Properties

Compound Name(1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione
PubChem CID11308666
Molecular FormulaC39H70O11Si
Molecular Weight743.06 g/mol
Exact Mass742.47
IUPAC Name(1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C2=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O1)O2)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H70O11Si/c1-15-29(22-48-51(25(2)3,26(4)5)27(6)7)16-28(8)33-19-31(44-13)21-35(46-23-42-11)39(9,10)36-18-30(40)17-32(49-36)20-34(45-14)37(38(41)50-33)47-24-43-12/h16,18,25-27,29,31-35,37H,15,17,19-24H2,1-14H3/b28-16-/t29-,31-,32-,33+,34-,35+,37+/m1/s1
InChIKeyOXTSCUCVZUQMHL-YMCNFNDFSA-N
XLogP7.52
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.06
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione with MolForge

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Related Compounds

ethyl (6S,8R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 11235666
ethyl (5S,6S,8R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 102210198
Ethyl 10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 134969858
ethyl (6S,8R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 134969883
methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 139249727
methyl (2S,3R)-4-[(2R,4R,5R)-6-[(Z,3S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127696
(2S,3R)-4-[(2R,4R,5R)-6-[(Z,3S,7S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127698
methyl (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127699
(2S,3R)-4-[(2R,4R,5R)-6-[(Z,3S,7R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127700
methyl (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127703
(1R,3R,4S,7S,9S,11S,14R,15R)-7-[(Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-11,13-dihydroxy-3,9,15-trimethoxy-4-(methoxymethoxy)-12,12,14-trimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 60127706
methyl (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127707

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione?
The IUPAC name of (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione (CID 11308666) is (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione.
What is the SMILES notation for (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione?
The canonical SMILES for (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione is CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C2=CC(=O)C[C@H](C[C@@H](OC)[C@H](OCOC)C(=O)O1)O2)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione?
The InChIKey is OXTSCUCVZUQMHL-YMCNFNDFSA-N. The full InChI is InChI=1S/C39H70O11Si/c1-15-29(22-48-51(25(2)3,26(4)5)27(6)7)16-28(8)33-19-31(44-13)21-35(46-23-42-11)39(9,10)36-18-30(40)17-32(49-36)20-34(45-14)37(38(41)50-33)47-24-43-12/h16,18,25-27,29,31-35,37H,15,17,19-24H2,1-14H3/b28-16-/t29-,31-,32-,33+,34-,35+,37+/m1/s1.
What are the key properties of (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione?
(1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione has a molecular weight of 743.06 g/mol, XLogP of 7.52, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7S,9S,11S)-3,9-dimethoxy-4,11-bis(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadec-13-ene-5,15-dione is sourced from PubChem (CID 11308666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).