(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid

C18H26O3 — CID 21084650

IUPAC(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid
SMILESCC1(C)C(=O)CC[C@@]2(C)C3=CCCC[C@@]3(C(=O)O)CC[C@H]12
InChIInChI=1S/C18H26O3/c1-16(2)12-7-11-18(15(20)21)9-5-4-6-13(18)17(12,3)10-8-14(16)19/h6,12H,4-5,7-11H2,1-3H3,(H,20,21)/t12-,17-,18-/m1/s1
InChIKeyFLHKVLMQNSGOAQ-NXOUGTEYSA-N
MW290.40 g/mol
LogP3.97
Rot. Bonds1

About (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid

(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid (PubChem CID 21084650) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid.

Molecular Properties

Compound Name(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid
PubChem CID21084650
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid
SMILESCC1(C)C(=O)CC[C@@]2(C)C3=CCCC[C@@]3(C(=O)O)CC[C@H]12
InChIInChI=1S/C18H26O3/c1-16(2)12-7-11-18(15(20)21)9-5-4-6-13(18)17(12,3)10-8-14(16)19/h6,12H,4-5,7-11H2,1-3H3,(H,20,21)/t12-,17-,18-/m1/s1
InChIKeyFLHKVLMQNSGOAQ-NXOUGTEYSA-N
XLogP3.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid with MolForge

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Related Compounds

methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
CID 70672414
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59826471
(10aS)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70936750
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
(4aS,8aS,10aR)-8a-(methoxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11644982
tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate
CID 58802173
methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 163746614
(6aR,6bS,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,14b-decahydro-1H-picene-4a-carboxylic acid
CID 71556447
8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 75631166
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid?
The IUPAC name of (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid (CID 21084650) is (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid.
What is the SMILES notation for (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid?
The canonical SMILES for (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid is CC1(C)C(=O)CC[C@@]2(C)C3=CCCC[C@@]3(C(=O)O)CC[C@H]12.
What is the InChIKey of (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid?
The InChIKey is FLHKVLMQNSGOAQ-NXOUGTEYSA-N. The full InChI is InChI=1S/C18H26O3/c1-16(2)12-7-11-18(15(20)21)9-5-4-6-13(18)17(12,3)10-8-14(16)19/h6,12H,4-5,7-11H2,1-3H3,(H,20,21)/t12-,17-,18-/m1/s1.
What are the key properties of (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid?
(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid has a molecular weight of 290.40 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid is sourced from PubChem (CID 21084650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).