[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate

C22H32O2 — CID 15812620

IUPAC[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H32O2/c1-14(2)20-16-8-11-19-21(4,5)12-7-13-22(19,6)17(16)9-10-18(20)24-15(3)23/h9-10,14,19H,7-8,11-13H2,1-6H3/t19-,22+/m0/s1
InChIKeyORVBSFQTFRBNRP-SIKLNZKXSA-N
MW328.50 g/mol
LogP5.77
Rot. Bonds2

About [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate

[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate (PubChem CID 15812620) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
PubChem CID15812620
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H32O2/c1-14(2)20-16-8-11-19-21(4,5)12-7-13-22(19,6)17(16)9-10-18(20)24-15(3)23/h9-10,14,19H,7-8,11-13H2,1-6H3/t19-,22+/m0/s1
InChIKeyORVBSFQTFRBNRP-SIKLNZKXSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate?
The IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate (CID 15812620) is [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate is CC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate?
The InChIKey is ORVBSFQTFRBNRP-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H32O2/c1-14(2)20-16-8-11-19-21(4,5)12-7-13-22(19,6)17(16)9-10-18(20)24-15(3)23/h9-10,14,19H,7-8,11-13H2,1-6H3/t19-,22+/m0/s1.
What are the key properties of [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate?
[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate has a molecular weight of 328.50 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 15812620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).