(4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one

C12H16O3 — CID 56835095

IUPAC(4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
SMILESC[C@@H]1C[C@H](O)C=C2C(=O)C=C[C@@H](O)[C@]21C
InChIInChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8+,11-,12+/m1/s1
InChIKeyMPVZRKBKGSHLGP-FCMYFTRRSA-N
MW208.26 g/mol
LogP0.82
Rot. Bonds

About (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one

(4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one (PubChem CID 56835095) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
PubChem CID56835095
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
SMILESC[C@@H]1C[C@H](O)C=C2C(=O)C=C[C@@H](O)[C@]21C
InChIInChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8+,11-,12+/m1/s1
InChIKeyMPVZRKBKGSHLGP-FCMYFTRRSA-N
XLogP0.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The IUPAC name of (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one (CID 56835095) is (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The canonical SMILES for (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one is C[C@@H]1C[C@H](O)C=C2C(=O)C=C[C@@H](O)[C@]21C.
What is the InChIKey of (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The InChIKey is MPVZRKBKGSHLGP-FCMYFTRRSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8+,11-,12+/m1/s1.
What are the key properties of (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one?
(4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one has a molecular weight of 208.26 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one is sourced from PubChem (CID 56835095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).