[(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate

C27H48O6Si — CID 71492195

IUPAC[(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
SMILESC=C(OC(C)=O)[C@@H](C)[C@H](CCO[Si](C(C)C)(C(C)C)C(C)C)OC/C=C(/OC(C)=O)[C@H]1C[C@@H]1C
InChIInChI=1S/C27H48O6Si/c1-17(2)34(18(3)4,19(5)6)31-15-13-26(21(8)22(9)32-23(10)28)30-14-12-27(33-24(11)29)25-16-20(25)7/h12,17-21,25-26H,9,13-16H2,1-8,10-11H3/b27-12+/t20-,21+,25-,26-/m0/s1
InChIKeyRDNYGUDGZHOUAP-KRXHOHRKSA-N
MW496.76 g/mol
LogP6.77
Rot. Bonds15

About [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate

[(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate (PubChem CID 71492195) has the molecular formula C27H48O6Si and a molecular weight of 496.76 g/mol. Its IUPAC name is [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
PubChem CID71492195
Molecular FormulaC27H48O6Si
Molecular Weight496.76 g/mol
Exact Mass496.32
IUPAC Name[(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
SMILESC=C(OC(C)=O)[C@@H](C)[C@H](CCO[Si](C(C)C)(C(C)C)C(C)C)OC/C=C(/OC(C)=O)[C@H]1C[C@@H]1C
InChIInChI=1S/C27H48O6Si/c1-17(2)34(18(3)4,19(5)6)31-15-13-26(21(8)22(9)32-23(10)28)30-14-12-27(33-24(11)29)25-16-20(25)7/h12,17-21,25-26H,9,13-16H2,1-8,10-11H3/b27-12+/t20-,21+,25-,26-/m0/s1
InChIKeyRDNYGUDGZHOUAP-KRXHOHRKSA-N
XLogP6.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate with MolForge

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Related Compounds

(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one
CID 25186475
[6-[Tert-butyl(dimethyl)silyl]oxy-4-(3-methylbut-2-enoxy)hex-1-en-2-yl] acetate
CID 49831516
[(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
CID 138983040
methyl (2Z)-2-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-5-methyl-2,3-dihydropyran-6-ylidene]acetate
CID 10042905
[(Z,4R,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enyl] 2,2-dimethylpropanoate
CID 11730808
(2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxy-2,3-dihydropyran-6-one
CID 24770132
methyl (E)-3-[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]-3-methoxyprop-2-enoate
CID 101200308
2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-4-ethoxy-2,3-dihydropyran-6-one
CID 102137117
(R)-6-(2-((tert-butyldimethylsilyl)oxy)ethyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one
CID 146156152

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate?
The IUPAC name of [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate (CID 71492195) is [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate?
The canonical SMILES for [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate is C=C(OC(C)=O)[C@@H](C)[C@H](CCO[Si](C(C)C)(C(C)C)C(C)C)OC/C=C(/OC(C)=O)[C@H]1C[C@@H]1C.
What is the InChIKey of [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate?
The InChIKey is RDNYGUDGZHOUAP-KRXHOHRKSA-N. The full InChI is InChI=1S/C27H48O6Si/c1-17(2)34(18(3)4,19(5)6)31-15-13-26(21(8)22(9)32-23(10)28)30-14-12-27(33-24(11)29)25-16-20(25)7/h12,17-21,25-26H,9,13-16H2,1-8,10-11H3/b27-12+/t20-,21+,25-,26-/m0/s1.
What are the key properties of [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate?
[(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate has a molecular weight of 496.76 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate is sourced from PubChem (CID 71492195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).