(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one

C12H16O2 — CID 14933503

IUPAC(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=CC[C@]12CCC(=O)C=C1CC[C@@H]2O
InChIInChI=1S/C12H16O2/c1-2-6-12-7-5-10(13)8-9(12)3-4-11(12)14/h2,8,11,14H,1,3-7H2/t11-,12-/m0/s1
InChIKeyFMKOKTKSKOFAQB-RYUDHWBXSA-N
MW192.26 g/mol
LogP1.99
Rot. Bonds2

About (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 14933503) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID14933503
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=CC[C@]12CCC(=O)C=C1CC[C@@H]2O
InChIInChI=1S/C12H16O2/c1-2-6-12-7-5-10(13)8-9(12)3-4-11(12)14/h2,8,11,14H,1,3-7H2/t11-,12-/m0/s1
InChIKeyFMKOKTKSKOFAQB-RYUDHWBXSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.99
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

(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027786
(8R,9R,10S,13S,14S)-17-ethenyl-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70628981
(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68857927
(8S,9S,10S,13S,14S)-10-(fluoromethyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162697832
(17-ethenyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 163008535
(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3082761
3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 14525737
(8R,9R,10S,13S,14S)-16-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 91341783
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;prop-1-ene
CID 155355396
(1R)-7a-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 15126341
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601

Frequently Asked Questions

What is the IUPAC name of (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 14933503) is (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one is C=CC[C@]12CCC(=O)C=C1CC[C@@H]2O.
What is the InChIKey of (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is FMKOKTKSKOFAQB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-6-12-7-5-10(13)8-9(12)3-4-11(12)14/h2,8,11,14H,1,3-7H2/t11-,12-/m0/s1.
What are the key properties of (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 192.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 14933503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).