(2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one

C33H52O3Si — CID 138966408

IUPAC(2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one
SMILESC=CC[C@@H]1C(=O)[C@@](C)(CCC(C=C)O[Si](C)(C)C)CC[C@H]2C(C)(C)[C@H](OCc3ccccc3)CC[C@]12C
InChIInChI=1S/C33H52O3Si/c1-10-15-27-30(34)32(5,21-18-26(11-2)36-37(7,8)9)22-19-28-31(3,4)29(20-23-33(27,28)6)35-24-25-16-13-12-14-17-25/h10-14,16-17,26-29H,1-2,15,18-24H2,3-9H3/t26?,27-,28+,29-,32+,33-/m1/s1
InChIKeyKOMZBDZVEGEXDT-SIYGZGMVSA-N
MW524.86 g/mol
LogP8.76
Rot. Bonds11

About (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one

(2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one (PubChem CID 138966408) has the molecular formula C33H52O3Si and a molecular weight of 524.86 g/mol. Its IUPAC name is (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one.

Molecular Properties

Compound Name(2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one
PubChem CID138966408
Molecular FormulaC33H52O3Si
Molecular Weight524.86 g/mol
Exact Mass524.37
IUPAC Name(2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one
SMILESC=CC[C@@H]1C(=O)[C@@](C)(CCC(C=C)O[Si](C)(C)C)CC[C@H]2C(C)(C)[C@H](OCc3ccccc3)CC[C@]12C
InChIInChI=1S/C33H52O3Si/c1-10-15-27-30(34)32(5,21-18-26(11-2)36-37(7,8)9)22-19-28-31(3,4)29(20-23-33(27,28)6)35-24-25-16-13-12-14-17-25/h10-14,16-17,26-29H,1-2,15,18-24H2,3-9H3/t26?,27-,28+,29-,32+,33-/m1/s1
InChIKeyKOMZBDZVEGEXDT-SIYGZGMVSA-N
XLogP8.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.86
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one?
The IUPAC name of (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one (CID 138966408) is (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one.
What is the SMILES notation for (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one?
The canonical SMILES for (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one is C=CC[C@@H]1C(=O)[C@@](C)(CCC(C=C)O[Si](C)(C)C)CC[C@H]2C(C)(C)[C@H](OCc3ccccc3)CC[C@]12C.
What is the InChIKey of (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one?
The InChIKey is KOMZBDZVEGEXDT-SIYGZGMVSA-N. The full InChI is InChI=1S/C33H52O3Si/c1-10-15-27-30(34)32(5,21-18-26(11-2)36-37(7,8)9)22-19-28-31(3,4)29(20-23-33(27,28)6)35-24-25-16-13-12-14-17-25/h10-14,16-17,26-29H,1-2,15,18-24H2,3-9H3/t26?,27-,28+,29-,32+,33-/m1/s1.
What are the key properties of (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one?
(2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one has a molecular weight of 524.86 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5S,7R,9aR)-1,1,4a,7-tetramethyl-2-phenylmethoxy-5-prop-2-enyl-7-(3-trimethylsilyloxypent-4-enyl)-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-6-one is sourced from PubChem (CID 138966408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).