(4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C19H32O2 — CID 163018483

IUPAC(4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC[C@H](CCO)CCC1=CC(=O)C[C@@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C19H32O2/c1-14(8-11-20)6-7-15-12-16(21)13-17-18(2,3)9-5-10-19(15,17)4/h12,14,17,20H,5-11,13H2,1-4H3/t14-,17+,19+/m0/s1
InChIKeyNRKQQDUSFYIZFS-POZUXBRTSA-N
MW292.46 g/mol
LogP4.52
Rot. Bonds5

About (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 163018483) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID163018483
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC[C@H](CCO)CCC1=CC(=O)C[C@@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C19H32O2/c1-14(8-11-20)6-7-15-12-16(21)13-17-18(2,3)9-5-10-19(15,17)4/h12,14,17,20H,5-11,13H2,1-4H3/t14-,17+,19+/m0/s1
InChIKeyNRKQQDUSFYIZFS-POZUXBRTSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 163018483) is (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is C[C@H](CCO)CCC1=CC(=O)C[C@@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is NRKQQDUSFYIZFS-POZUXBRTSA-N. The full InChI is InChI=1S/C19H32O2/c1-14(8-11-20)6-7-15-12-16(21)13-17-18(2,3)9-5-10-19(15,17)4/h12,14,17,20H,5-11,13H2,1-4H3/t14-,17+,19+/m0/s1.
What are the key properties of (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 292.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 163018483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).