(4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one

C20H32O3 — CID 102135968

IUPAC(4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1=CC(=O)C[C@@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)C[C@@]12O
InChIInChI=1S/C20H32O3/c1-13(2)8-17(21)9-14(3)16-6-7-19(5)12-18(22)10-15(4)20(19,23)11-16/h10,13-14,16,23H,6-9,11-12H2,1-5H3/t14-,16+,19-,20-/m1/s1
InChIKeySULKXQMMQODDRN-HIBPSGHXSA-N
MW320.47 g/mol
LogP4.08
Rot. Bonds5

About (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one

(4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 102135968) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID102135968
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1=CC(=O)C[C@@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)C[C@@]12O
InChIInChI=1S/C20H32O3/c1-13(2)8-17(21)9-14(3)16-6-7-19(5)12-18(22)10-15(4)20(19,23)11-16/h10,13-14,16,23H,6-9,11-12H2,1-5H3/t14-,16+,19-,20-/m1/s1
InChIKeySULKXQMMQODDRN-HIBPSGHXSA-N
XLogP4.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one with MolForge

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Related Compounds

(4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 10314975
(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 10380343
(2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 102194248
3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 78134661
4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid
CID 28809
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 5280654
(4R)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 162958923
(4aS,6R,8aR)-4a,8a-dimethyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 11031401
4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 163139763
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
1-(3,3-dimethylcyclohexyl)-4-methylpentan-2-one
CID 57219007
2,6-dimethylheptan-4-one;1,4-xylene
CID 70503285

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one (CID 102135968) is (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one is CC1=CC(=O)C[C@@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)C[C@@]12O.
What is the InChIKey of (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is SULKXQMMQODDRN-HIBPSGHXSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)8-17(21)9-14(3)16-6-7-19(5)12-18(22)10-15(4)20(19,23)11-16/h10,13-14,16,23H,6-9,11-12H2,1-5H3/t14-,16+,19-,20-/m1/s1.
What are the key properties of (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
(4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 320.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 102135968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).