(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C19H30O3 — CID 66641649

IUPAC(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@]1(CO)CCC=C2[C@H]1CCC1[C@](C)(C(=O)O)CCC[C@@]21C
InChIInChI=1S/C19H30O3/c1-17(12-20)9-4-6-14-13(17)7-8-15-18(14,2)10-5-11-19(15,3)16(21)22/h6,13,15,20H,4-5,7-12H2,1-3H3,(H,21,22)/t13-,15?,17-,18+,19-/m1/s1
InChIKeyVLAOGEBVIVKWON-QNBCLJFBSA-N
MW306.45 g/mol
LogP4.01
Rot. Bonds2

About (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 66641649) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID66641649
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESC[C@]1(CO)CCC=C2[C@H]1CCC1[C@](C)(C(=O)O)CCC[C@@]21C
InChIInChI=1S/C19H30O3/c1-17(12-20)9-4-6-14-13(17)7-8-15-18(14,2)10-5-11-19(15,3)16(21)22/h6,13,15,20H,4-5,7-12H2,1-3H3,(H,21,22)/t13-,15?,17-,18+,19-/m1/s1
InChIKeyVLAOGEBVIVKWON-QNBCLJFBSA-N
XLogP4.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
methyl (1R,4aR,8S,10aS)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 66641680
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446
[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66641667
(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 98521291
(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
CID 14807396
(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde
CID 89249816
(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 73330747
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one
CID 143402297
(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 23757063
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
1,4a-dimethyl-5,6-di(propan-2-yl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 90068341

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 66641649) is (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is C[C@]1(CO)CCC=C2[C@H]1CCC1[C@](C)(C(=O)O)CCC[C@@]21C.
What is the InChIKey of (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is VLAOGEBVIVKWON-QNBCLJFBSA-N. The full InChI is InChI=1S/C19H30O3/c1-17(12-20)9-4-6-14-13(17)7-8-15-18(14,2)10-5-11-19(15,3)16(21)22/h6,13,15,20H,4-5,7-12H2,1-3H3,(H,21,22)/t13-,15?,17-,18+,19-/m1/s1.
What are the key properties of (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 306.45 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 66641649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).