(2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate

C35H58O4Si2 — CID 57045340

IUPAC(2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2CC(=CC(=O)OC3CCCCC3c3ccccc3)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O4Si2/c1-34(2,3)40(7,8)37-24-30-29-21-25(20-27(29)23-32(30)39-41(9,10)35(4,5)6)22-33(36)38-31-19-15-14-18-28(31)26-16-12-11-13-17-26/h11-13,16-17,22,27-32H,14-15,18-21,23-24H2,1-10H3/t27-,28?,29-,30-,31?,32+/m0/s1
InChIKeyYJNLVSPKRJVJLJ-SEKKICPYSA-N
MW599.02 g/mol
LogP9.64
Rot. Bonds8

About (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate

(2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate (PubChem CID 57045340) has the molecular formula C35H58O4Si2 and a molecular weight of 599.02 g/mol. Its IUPAC name is (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate.

Molecular Properties

Compound Name(2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
PubChem CID57045340
Molecular FormulaC35H58O4Si2
Molecular Weight599.02 g/mol
Exact Mass598.39
IUPAC Name(2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2CC(=CC(=O)OC3CCCCC3c3ccccc3)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O4Si2/c1-34(2,3)40(7,8)37-24-30-29-21-25(20-27(29)23-32(30)39-41(9,10)35(4,5)6)22-33(36)38-31-19-15-14-18-28(31)26-16-12-11-13-17-26/h11-13,16-17,22,27-32H,14-15,18-21,23-24H2,1-10H3/t27-,28?,29-,30-,31?,32+/m0/s1
InChIKeyYJNLVSPKRJVJLJ-SEKKICPYSA-N
XLogP9.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate with MolForge

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Related Compounds

trans-(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylcyclohexan-1-one
CID 101232144
tert-butyl 2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 11037335
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
CID 10696993
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633
tert-butyl-dimethyl-[[(1S,2R,4S,5R)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]silane
CID 12061237
trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
CID 11179951
1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
CID 101340527
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653983
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
benzyl N-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentyl]carbamate
CID 10918212

Frequently Asked Questions

What is the IUPAC name of (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate?
The IUPAC name of (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate (CID 57045340) is (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate.
What is the SMILES notation for (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate?
The canonical SMILES for (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate is CC(C)(C)[Si](C)(C)OC[C@H]1[C@H]2CC(=CC(=O)OC3CCCCC3c3ccccc3)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate?
The InChIKey is YJNLVSPKRJVJLJ-SEKKICPYSA-N. The full InChI is InChI=1S/C35H58O4Si2/c1-34(2,3)40(7,8)37-24-30-29-21-25(20-27(29)23-32(30)39-41(9,10)35(4,5)6)22-33(36)38-31-19-15-14-18-28(31)26-16-12-11-13-17-26/h11-13,16-17,22,27-32H,14-15,18-21,23-24H2,1-10H3/t27-,28?,29-,30-,31?,32+/m0/s1.
What are the key properties of (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate?
(2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate has a molecular weight of 599.02 g/mol, XLogP of 9.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate is sourced from PubChem (CID 57045340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).