(1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C35H50O3Si — CID 10792687

IUPAC(1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESC[C@@H](CCC/C=C/C1=C(O[C@H]2CCCC[C@@H]2c2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H50O3Si/c1-24(38-39(5,6)35(2,3)4)15-9-7-12-19-29-31-26-21-22-27(23-26)32(31)33(36)34(29)37-30-20-14-13-18-28(30)25-16-10-8-11-17-25/h8,10-12,16-17,19,21-22,24,26-28,30-32H,7,9,13-15,18,20,23H2,1-6H3/b19-12+/t24-,26-,27+,28+,30-,31-,32-/m0/s1
InChIKeyANDNODVCVRWZQG-KPEFWXJSSA-N
MW546.87 g/mol
LogP9.14
Rot. Bonds10

About (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 10792687) has the molecular formula C35H50O3Si and a molecular weight of 546.87 g/mol. Its IUPAC name is (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID10792687
Molecular FormulaC35H50O3Si
Molecular Weight546.87 g/mol
Exact Mass546.35
IUPAC Name(1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESC[C@@H](CCC/C=C/C1=C(O[C@H]2CCCC[C@@H]2c2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H50O3Si/c1-24(38-39(5,6)35(2,3)4)15-9-7-12-19-29-31-26-21-22-27(23-26)32(31)33(36)34(29)37-30-20-14-13-18-28(30)25-16-10-8-11-17-25/h8,10-12,16-17,19,21-22,24,26-28,30-32H,7,9,13-15,18,20,23H2,1-6H3/b19-12+/t24-,26-,27+,28+,30-,31-,32-/m0/s1
InChIKeyANDNODVCVRWZQG-KPEFWXJSSA-N
XLogP9.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.87
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 10792687) is (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is C[C@@H](CCC/C=C/C1=C(O[C@H]2CCCC[C@@H]2c2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is ANDNODVCVRWZQG-KPEFWXJSSA-N. The full InChI is InChI=1S/C35H50O3Si/c1-24(38-39(5,6)35(2,3)4)15-9-7-12-19-29-31-26-21-22-27(23-26)32(31)33(36)34(29)37-30-20-14-13-18-28(30)25-16-10-8-11-17-25/h8,10-12,16-17,19,21-22,24,26-28,30-32H,7,9,13-15,18,20,23H2,1-6H3/b19-12+/t24-,26-,27+,28+,30-,31-,32-/m0/s1.
What are the key properties of (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 546.87 g/mol, XLogP of 9.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-[(1S,2R)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 10792687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).