(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one

C18H28O2 — CID 70672762

IUPAC(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CCC[C@@H](O)C3(C)CC[C@@H]12
InChIInChI=1S/C18H28O2/c1-16(2)12-8-10-18(4)13(6-5-7-15(18)20)17(12,3)11-9-14(16)19/h6,12,15,20H,5,7-11H2,1-4H3/t12-,15+,17-,18?/m0/s1
InChIKeyAFQJUZQLYSYZNR-ICDLVILXSA-N
MW276.42 g/mol
LogP3.88
Rot. Bonds

About (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one

(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one (PubChem CID 70672762) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
PubChem CID70672762
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3=CCC[C@@H](O)C3(C)CC[C@@H]12
InChIInChI=1S/C18H28O2/c1-16(2)12-8-10-18(4)13(6-5-7-15(18)20)17(12,3)11-9-14(16)19/h6,12,15,20H,5,7-11H2,1-4H3/t12-,15+,17-,18?/m0/s1
InChIKeyAFQJUZQLYSYZNR-ICDLVILXSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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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Related Compounds

(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055
8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59826471
(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid
CID 21084650
(10aS)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70936750
methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
CID 70672414
(4aS,8aS,10aR)-8a-(methoxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11644982
(4aS,8R,8aR)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one
CID 11207689
(4aS,8R)-8-hydroxy-1,4a,8a-trimethyl-4,6,7,8,9,10-hexahydro-3H-phenanthren-2-one
CID 70672763
(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672671
methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 163746614
8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 75631166

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one (CID 70672762) is (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one is CC1(C)C(=O)CC[C@]2(C)C3=CCC[C@@H](O)C3(C)CC[C@@H]12.
What is the InChIKey of (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is AFQJUZQLYSYZNR-ICDLVILXSA-N. The full InChI is InChI=1S/C18H28O2/c1-16(2)12-8-10-18(4)13(6-5-7-15(18)20)17(12,3)11-9-14(16)19/h6,12,15,20H,5,7-11H2,1-4H3/t12-,15+,17-,18?/m0/s1.
What are the key properties of (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 276.42 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 70672762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).