(2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol

C37H64O6Si — CID 146163003

IUPAC(2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol
SMILESC/C=C(/C)[C@H](C/C=C(\C)C(O)[C@@H]1OC(C)(C)O[C@H]1CC[C@H](C)COCc1ccc(OC)cc1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H64O6Si/c1-14-29(9)33(43-44(25(2)3,26(4)5)27(6)7)22-16-30(10)35(38)36-34(41-37(11,12)42-36)21-15-28(8)23-40-24-31-17-19-32(39-13)20-18-31/h14,16-20,25-28,33-36,38H,15,21-24H2,1-13H3/b29-14-,30-16+/t28-,33-,34-,35?,36+/m0/s1
InChIKeyIJRBYMKBGUQFAY-WXXIRIEOSA-N
MW633.00 g/mol
LogP9.37
Rot. Bonds18

About (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol

(2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol (PubChem CID 146163003) has the molecular formula C37H64O6Si and a molecular weight of 633.00 g/mol. Its IUPAC name is (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol
PubChem CID146163003
Molecular FormulaC37H64O6Si
Molecular Weight633.00 g/mol
Exact Mass632.45
IUPAC Name(2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol
SMILESC/C=C(/C)[C@H](C/C=C(\C)C(O)[C@@H]1OC(C)(C)O[C@H]1CC[C@H](C)COCc1ccc(OC)cc1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H64O6Si/c1-14-29(9)33(43-44(25(2)3,26(4)5)27(6)7)22-16-30(10)35(38)36-34(41-37(11,12)42-36)21-15-28(8)23-40-24-31-17-19-32(39-13)20-18-31/h14,16-20,25-28,33-36,38H,15,21-24H2,1-13H3/b29-14-,30-16+/t28-,33-,34-,35?,36+/m0/s1
InChIKeyIJRBYMKBGUQFAY-WXXIRIEOSA-N
XLogP9.37
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.00
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol with MolForge

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Related Compounds

ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
CID 102350335
(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 11502718
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
(4S,5S)-4-[(Z,2S,5S)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-3-en-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10874918
(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
CID 11382948
(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 59482105
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
CID 10063989
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
1-(2,4-dimethylpent-4-enoxymethyl)-4-methoxybenzene
CID 78130053
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol?
The IUPAC name of (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol (CID 146163003) is (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol.
What is the SMILES notation for (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol?
The canonical SMILES for (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol is C/C=C(/C)[C@H](C/C=C(\C)C(O)[C@@H]1OC(C)(C)O[C@H]1CC[C@H](C)COCc1ccc(OC)cc1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol?
The InChIKey is IJRBYMKBGUQFAY-WXXIRIEOSA-N. The full InChI is InChI=1S/C37H64O6Si/c1-14-29(9)33(43-44(25(2)3,26(4)5)27(6)7)22-16-30(10)35(38)36-34(41-37(11,12)42-36)21-15-28(8)23-40-24-31-17-19-32(39-13)20-18-31/h14,16-20,25-28,33-36,38H,15,21-24H2,1-13H3/b29-14-,30-16+/t28-,33-,34-,35?,36+/m0/s1.
What are the key properties of (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol?
(2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol has a molecular weight of 633.00 g/mol, XLogP of 9.37, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol is sourced from PubChem (CID 146163003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).