(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one

C18H28O2 — CID 11507370

IUPAC(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12
InChIInChI=1S/C18H28O2/c1-16(2)13-7-11-18(12-19)9-5-4-6-14(18)17(13,3)10-8-15(16)20/h6,13,19H,4-5,7-12H2,1-3H3/t13-,17-,18+/m0/s1
InChIKeyUZXHDDWWXSUKEZ-DOPJRALCSA-N
MW276.42 g/mol
LogP3.88
Rot. Bonds1

About (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one

(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one (PubChem CID 11507370) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
PubChem CID11507370
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12
InChIInChI=1S/C18H28O2/c1-16(2)13-7-11-18(12-19)9-5-4-6-14(18)17(13,3)10-8-15(16)20/h6,13,19H,4-5,7-12H2,1-3H3/t13-,17-,18+/m0/s1
InChIKeyUZXHDDWWXSUKEZ-DOPJRALCSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one (CID 11507370) is (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one is CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.
What is the InChIKey of (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is UZXHDDWWXSUKEZ-DOPJRALCSA-N. The full InChI is InChI=1S/C18H28O2/c1-16(2)13-7-11-18(12-19)9-5-4-6-14(18)17(13,3)10-8-15(16)20/h6,13,19H,4-5,7-12H2,1-3H3/t13-,17-,18+/m0/s1.
What are the key properties of (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 276.42 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 11507370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).