(4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C12H18O2 — CID 101413626

IUPAC(4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC[C@]1(O)CCC[C@@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h4,7,10,14H,3,5-6,8H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyBTWZGMFHNDKCCE-WOPDTQHZSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds

About (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 101413626) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID101413626
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC[C@]1(O)CCC[C@@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h4,7,10,14H,3,5-6,8H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyBTWZGMFHNDKCCE-WOPDTQHZSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 101413626) is (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is C[C@]1(O)CCC[C@@]2(C)C=CC(=O)C[C@@H]12.
What is the InChIKey of (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is BTWZGMFHNDKCCE-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h4,7,10,14H,3,5-6,8H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 101413626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).