(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one

C19H32O3 — CID 122182594

IUPAC(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
SMILESCC(C)C(=O)CC[C@@H]1CC(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C
InChIInChI=1S/C19H32O3/c1-12(2)15(21)7-6-13-10-14(20)11-16-18(3,4)17(22)8-9-19(13,16)5/h12-13,16-17,22H,6-11H2,1-5H3/t13-,16-,17-,19+/m1/s1
InChIKeyQVIBGLUOQYVZRY-QUIPCFFLSA-N
MW308.46 g/mol
LogP3.77
Rot. Bonds4

About (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one

(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 122182594) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
PubChem CID122182594
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
SMILESCC(C)C(=O)CC[C@@H]1CC(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C
InChIInChI=1S/C19H32O3/c1-12(2)15(21)7-6-13-10-14(20)11-16-18(3,4)17(22)8-9-19(13,16)5/h12-13,16-17,22H,6-11H2,1-5H3/t13-,16-,17-,19+/m1/s1
InChIKeyQVIBGLUOQYVZRY-QUIPCFFLSA-N
XLogP3.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one (CID 122182594) is (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one is CC(C)C(=O)CC[C@@H]1CC(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C.
What is the InChIKey of (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is QVIBGLUOQYVZRY-QUIPCFFLSA-N. The full InChI is InChI=1S/C19H32O3/c1-12(2)15(21)7-6-13-10-14(20)11-16-18(3,4)17(22)8-9-19(13,16)5/h12-13,16-17,22H,6-11H2,1-5H3/t13-,16-,17-,19+/m1/s1.
What are the key properties of (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 308.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 122182594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).