1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one

C20H32O3 — CID 163065820

IUPAC1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1(C)C(C(C)CC)C=CC2C(O)C(O)CC(C)C21
InChIInChI=1S/C20H32O3/c1-6-8-17(22)20(5)15(12(3)7-2)10-9-14-18(20)13(4)11-16(21)19(14)23/h6,8-10,12-16,18-19,21,23H,7,11H2,1-5H3
InChIKeyTYAHOTSECGQFPS-UHFFFAOYSA-N
MW320.47 g/mol
LogP3.36
Rot. Bonds4

About 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one

1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one (PubChem CID 163065820) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one
PubChem CID163065820
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1(C)C(C(C)CC)C=CC2C(O)C(O)CC(C)C21
InChIInChI=1S/C20H32O3/c1-6-8-17(22)20(5)15(12(3)7-2)10-9-14-18(20)13(4)11-16(21)19(14)23/h6,8-10,12-16,18-19,21,23H,7,11H2,1-5H3
InChIKeyTYAHOTSECGQFPS-UHFFFAOYSA-N
XLogP3.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one?
The IUPAC name of 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one (CID 163065820) is 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one is CC=CC(=O)C1(C)C(C(C)CC)C=CC2C(O)C(O)CC(C)C21.
What is the InChIKey of 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one?
The InChIKey is TYAHOTSECGQFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-8-17(22)20(5)15(12(3)7-2)10-9-14-18(20)13(4)11-16(21)19(14)23/h6,8-10,12-16,18-19,21,23H,7,11H2,1-5H3.
What are the key properties of 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one?
1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one has a molecular weight of 320.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yl-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)but-2-en-1-one is sourced from PubChem (CID 163065820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).