[(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol

C40H68O7Si — CID 175882110

IUPAC[(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol
SMILESC=CCC/C=C/[C@@H]1OC2(CCCCC2)O[C@H]1[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H](C/C=C/[C@@H]2OC3CC(O[C@H]3CO)[C@H]2C)O1
InChIInChI=1S/C40H68O7Si/c1-10-11-12-14-18-33-39(46-40(45-33)21-15-13-16-22-40)37-24-35(47-48(26(2)3,27(4)5)28(6)7)30(9)32(43-37)20-17-19-31-29(8)34-23-36(42-31)38(25-41)44-34/h10,14,17-19,26-39,41H,1,11-13,15-16,20-25H2,2-9H3/b18-14+,19-17+/t29-,30-,31-,32+,33-,34?,35-,36?,37-,38-,39+/m0/s1
InChIKeyJYIVURXNYCBKOO-MVSHDVJPSA-N
MW689.06 g/mol
LogP8.81
Rot. Bonds14

About [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol

[(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol (PubChem CID 175882110) has the molecular formula C40H68O7Si and a molecular weight of 689.06 g/mol. Its IUPAC name is [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol.

Molecular Properties

Compound Name[(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol
PubChem CID175882110
Molecular FormulaC40H68O7Si
Molecular Weight689.06 g/mol
Exact Mass688.47
IUPAC Name[(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol
SMILESC=CCC/C=C/[C@@H]1OC2(CCCCC2)O[C@H]1[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H](C/C=C/[C@@H]2OC3CC(O[C@H]3CO)[C@H]2C)O1
InChIInChI=1S/C40H68O7Si/c1-10-11-12-14-18-33-39(46-40(45-33)21-15-13-16-22-40)37-24-35(47-48(26(2)3,27(4)5)28(6)7)30(9)32(43-37)20-17-19-31-29(8)34-23-36(42-31)38(25-41)44-34/h10,14,17-19,26-39,41H,1,11-13,15-16,20-25H2,2-9H3/b18-14+,19-17+/t29-,30-,31-,32+,33-,34?,35-,36?,37-,38-,39+/m0/s1
InChIKeyJYIVURXNYCBKOO-MVSHDVJPSA-N
XLogP8.81
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.06
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol?
The IUPAC name of [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol (CID 175882110) is [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol.
What is the SMILES notation for [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol?
The canonical SMILES for [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol is C=CCC/C=C/[C@@H]1OC2(CCCCC2)O[C@H]1[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H](C/C=C/[C@@H]2OC3CC(O[C@H]3CO)[C@H]2C)O1.
What is the InChIKey of [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol?
The InChIKey is JYIVURXNYCBKOO-MVSHDVJPSA-N. The full InChI is InChI=1S/C40H68O7Si/c1-10-11-12-14-18-33-39(46-40(45-33)21-15-13-16-22-40)37-24-35(47-48(26(2)3,27(4)5)28(6)7)30(9)32(43-37)20-17-19-31-29(8)34-23-36(42-31)38(25-41)44-34/h10,14,17-19,26-39,41H,1,11-13,15-16,20-25H2,2-9H3/b18-14+,19-17+/t29-,30-,31-,32+,33-,34?,35-,36?,37-,38-,39+/m0/s1.
What are the key properties of [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol?
[(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol has a molecular weight of 689.06 g/mol, XLogP of 8.81, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,7S)-3-[(E)-3-[(2R,3S,4S,6S)-6-[(2S,3S)-2-[(1E)-hexa-1,5-dienyl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]prop-1-enyl]-4-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methanol is sourced from PubChem (CID 175882110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).