(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one

C20H30O2 — CID 98568450

IUPAC(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
SMILESC[C@@H](O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C20H30O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,12,15-18,21H,4-9,11H2,1-3H3/t12-,15-,16-,17+,18-,19-,20-/m1/s1
InChIKeyNQUWVDWNFTXZNH-QPKGHXOUSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds1

About (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one

(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one (PubChem CID 98568450) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one.

Molecular Properties

Compound Name(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
PubChem CID98568450
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
SMILESC[C@@H](O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C20H30O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,12,15-18,21H,4-9,11H2,1-3H3/t12-,15-,16-,17+,18-,19-,20-/m1/s1
InChIKeyNQUWVDWNFTXZNH-QPKGHXOUSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one with MolForge

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Related Compounds

(3aR,3bS,5aS,8aS,8bS)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 50990736
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660
(8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101055032
(2S)-2-[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87479096
(2R)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 11461614
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
[(1S)-1-[(10S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] hypofluorite
CID 142402795
17-[(2S)-1-bromopropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 176946191

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one?
The IUPAC name of (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one (CID 98568450) is (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one.
What is the SMILES notation for (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one?
The canonical SMILES for (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one is C[C@@H](O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one?
The InChIKey is NQUWVDWNFTXZNH-QPKGHXOUSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,12,15-18,21H,4-9,11H2,1-3H3/t12-,15-,16-,17+,18-,19-,20-/m1/s1.
What are the key properties of (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one?
(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one is sourced from PubChem (CID 98568450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).