(1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one

C20H30O2 — CID 56589136

IUPAC(1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one
SMILESCC(C)=CCCC1=CC[C@H]2[C@@H](C1)C(C(C)C)=CC(=O)[C@@]2(C)O
InChIInChI=1S/C20H30O2/c1-13(2)7-6-8-15-9-10-18-17(11-15)16(14(3)4)12-19(21)20(18,5)22/h7,9,12,14,17-18,22H,6,8,10-11H2,1-5H3/t17-,18-,20-/m0/s1
InChIKeyIHFQHBMMXQUBQH-BJLQDIEVSA-N
MW302.46 g/mol
LogP4.60
Rot. Bonds4

About (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one

(1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one (PubChem CID 56589136) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one
PubChem CID56589136
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one
SMILESCC(C)=CCCC1=CC[C@H]2[C@@H](C1)C(C(C)C)=CC(=O)[C@@]2(C)O
InChIInChI=1S/C20H30O2/c1-13(2)7-6-8-15-9-10-18-17(11-15)16(14(3)4)12-19(21)20(18,5)22/h7,9,12,14,17-18,22H,6,8,10-11H2,1-5H3/t17-,18-,20-/m0/s1
InChIKeyIHFQHBMMXQUBQH-BJLQDIEVSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one?
The IUPAC name of (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one (CID 56589136) is (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one.
What is the SMILES notation for (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one?
The canonical SMILES for (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one is CC(C)=CCCC1=CC[C@H]2[C@@H](C1)C(C(C)C)=CC(=O)[C@@]2(C)O.
What is the InChIKey of (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one?
The InChIKey is IHFQHBMMXQUBQH-BJLQDIEVSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)7-6-8-15-9-10-18-17(11-15)16(14(3)4)12-19(21)20(18,5)22/h7,9,12,14,17-18,22H,6,8,10-11H2,1-5H3/t17-,18-,20-/m0/s1.
What are the key properties of (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one?
(1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aS)-1-hydroxy-1-methyl-6-(4-methylpent-3-enyl)-4-propan-2-yl-4a,5,8,8a-tetrahydronaphthalen-2-one is sourced from PubChem (CID 56589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).