(3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one

C12H18O3 — CID 170989642

IUPAC(3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one
SMILESC[C@@]1(O)CCCC2=CC(=O)[C@H](O)C[C@]21C
InChIInChI=1S/C12H18O3/c1-11-7-10(14)9(13)6-8(11)4-3-5-12(11,2)15/h6,10,14-15H,3-5,7H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyXSAODTAGQHBRQE-IJLUTSLNSA-N
MW210.27 g/mol
LogP1.19
Rot. Bonds

About (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one

(3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one (PubChem CID 170989642) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one
PubChem CID170989642
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one
SMILESC[C@@]1(O)CCCC2=CC(=O)[C@H](O)C[C@]21C
InChIInChI=1S/C12H18O3/c1-11-7-10(14)9(13)6-8(11)4-3-5-12(11,2)15/h6,10,14-15H,3-5,7H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyXSAODTAGQHBRQE-IJLUTSLNSA-N
XLogP1.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one (CID 170989642) is (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one is C[C@@]1(O)CCCC2=CC(=O)[C@H](O)C[C@]21C.
What is the InChIKey of (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one?
The InChIKey is XSAODTAGQHBRQE-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H18O3/c1-11-7-10(14)9(13)6-8(11)4-3-5-12(11,2)15/h6,10,14-15H,3-5,7H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one?
(3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5R)-3,5-dihydroxy-4a,5-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 170989642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).