(1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol

C10H16O2 — CID 24827687

IUPAC(1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol
SMILESC[C@]12CCC=C[C@@]1(O)CC[C@@H]2O
InChIInChI=1S/C10H16O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h3,6,8,11-12H,2,4-5,7H2,1H3/t8-,9+,10+/m0/s1
InChIKeyGMALDRARHZLKHD-IVZWLZJFSA-N
MW168.24 g/mol
LogP1.23
Rot. Bonds

About (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol

(1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol (PubChem CID 24827687) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol.

Molecular Properties

Compound Name(1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol
PubChem CID24827687
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol
SMILESC[C@]12CCC=C[C@@]1(O)CC[C@@H]2O
InChIInChI=1S/C10H16O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h3,6,8,11-12H,2,4-5,7H2,1H3/t8-,9+,10+/m0/s1
InChIKeyGMALDRARHZLKHD-IVZWLZJFSA-N
XLogP1.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol with MolForge

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Related Compounds

Isotrichodiol
CID 122706539
(1R,3aR,4E,6R,8E,10S,12S,12aS)-1-(1-hydroxy-1-methyl-ethyl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
CID 6477027
(1R,3aR,5E,9E,11R,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
CID 23428015
Stereumin F
CID 102052502
Trichoacorenol B
CID 139591328
(1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
CID 162902534
(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 162990853
(1S,4S)-1-[(3R)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 162990854
(1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol
CID 163015978
(1R,3aR,4E,6R,8Z,10R,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
CID 118711027
(1S,2S,5S)-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-3-ene-1,2-diol
CID 11791262
(1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
CID 162985440

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol?
The IUPAC name of (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol (CID 24827687) is (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol.
What is the SMILES notation for (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol?
The canonical SMILES for (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol is C[C@]12CCC=C[C@@]1(O)CC[C@@H]2O.
What is the InChIKey of (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol?
The InChIKey is GMALDRARHZLKHD-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h3,6,8,11-12H,2,4-5,7H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol?
(1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol has a molecular weight of 168.24 g/mol, XLogP of 1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol is sourced from PubChem (CID 24827687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).