(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione

C20H26O3 — CID 10543293

IUPAC(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
SMILESCC(C)c1ccc2c(c1)C(=O)CC1[C@@](C)(CO)C(=O)CC[C@]21C
InChIInChI=1S/C20H26O3/c1-12(2)13-5-6-15-14(9-13)16(22)10-17-19(15,3)8-7-18(23)20(17,4)11-21/h5-6,9,12,17,21H,7-8,10-11H2,1-4H3/t17?,19-,20-/m1/s1
InChIKeyAILBGNUDAQUSML-IPNZSQQUSA-N
MW314.43 g/mol
LogP3.63
Rot. Bonds2

About (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione

(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione (PubChem CID 10543293) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione.

Molecular Properties

Compound Name(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
PubChem CID10543293
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
SMILESCC(C)c1ccc2c(c1)C(=O)CC1[C@@](C)(CO)C(=O)CC[C@]21C
InChIInChI=1S/C20H26O3/c1-12(2)13-5-6-15-14(9-13)16(22)10-17-19(15,3)8-7-18(23)20(17,4)11-21/h5-6,9,12,17,21H,7-8,10-11H2,1-4H3/t17?,19-,20-/m1/s1
InChIKeyAILBGNUDAQUSML-IPNZSQQUSA-N
XLogP3.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,4aS,10aR)-2-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 169283356
(1R,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
(1S,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 101109039
[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate
CID 11099064
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 15762008
(4aS,10aR)-6-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 162842140
(4aR,9R,10aS)-9-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163115712
(1S,4aS)-1-[(E)-3-aminopropoxyiminomethyl]-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one;(E)-but-2-enedioic acid
CID 56970646
3,3-dimethyl-6-propan-2-yl-2H-inden-1-one
CID 79837737
2-(1-methyl-3-oxo-5-propan-2-yl-2H-inden-1-yl)acetic acid
CID 82159460
6-propan-2-ylspiro[2H-indene-3,1'-cyclopropane]-1-one
CID 83753374

Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione?
The IUPAC name of (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione (CID 10543293) is (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione.
What is the SMILES notation for (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione?
The canonical SMILES for (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione is CC(C)c1ccc2c(c1)C(=O)CC1[C@@](C)(CO)C(=O)CC[C@]21C.
What is the InChIKey of (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione?
The InChIKey is AILBGNUDAQUSML-IPNZSQQUSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(2)13-5-6-15-14(9-13)16(22)10-17-19(15,3)8-7-18(23)20(17,4)11-21/h5-6,9,12,17,21H,7-8,10-11H2,1-4H3/t17?,19-,20-/m1/s1.
What are the key properties of (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione?
(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione has a molecular weight of 314.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione is sourced from PubChem (CID 10543293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).