(1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol

C12H22O2 — CID 156580773

IUPAC(1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol
SMILESC[C@H]1CCC[C@]2(C)[C@@H]1C[C@H](O)C[C@@H]2O
InChIInChI=1S/C12H22O2/c1-8-4-3-5-12(2)10(8)6-9(13)7-11(12)14/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m0/s1
InChIKeyLRMMAMMVADDDHZ-HHHUOAJASA-N
MW198.31 g/mol
LogP1.94
Rot. Bonds

About (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol

(1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol (PubChem CID 156580773) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol
PubChem CID156580773
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol
SMILESC[C@H]1CCC[C@]2(C)[C@@H]1C[C@H](O)C[C@@H]2O
InChIInChI=1S/C12H22O2/c1-8-4-3-5-12(2)10(8)6-9(13)7-11(12)14/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m0/s1
InChIKeyLRMMAMMVADDDHZ-HHHUOAJASA-N
XLogP1.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol?
The IUPAC name of (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol (CID 156580773) is (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol.
What is the SMILES notation for (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol?
The canonical SMILES for (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol is C[C@H]1CCC[C@]2(C)[C@@H]1C[C@H](O)C[C@@H]2O.
What is the InChIKey of (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol?
The InChIKey is LRMMAMMVADDDHZ-HHHUOAJASA-N. The full InChI is InChI=1S/C12H22O2/c1-8-4-3-5-12(2)10(8)6-9(13)7-11(12)14/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m0/s1.
What are the key properties of (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol?
(1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol has a molecular weight of 198.31 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aR,5S,8aR)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-diol is sourced from PubChem (CID 156580773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).