(4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C22H26O2 — CID 91471904

IUPAC(4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC=CC=C1C[C@@]2(Cc3ccccc3)C(=C(C)C1=O)CCC[C@@H]2O
InChIInChI=1S/C22H26O2/c1-3-4-11-18-15-22(14-17-9-6-5-7-10-17)19(16(2)21(18)24)12-8-13-20(22)23/h3-7,9-11,20,23H,8,12-15H2,1-2H3/t20-,22-/m0/s1
InChIKeyYTHPURXBRIMQLO-UNMCSNQZSA-N
MW322.45 g/mol
LogP4.55
Rot. Bonds3

About (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 91471904) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID91471904
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC=CC=C1C[C@@]2(Cc3ccccc3)C(=C(C)C1=O)CCC[C@@H]2O
InChIInChI=1S/C22H26O2/c1-3-4-11-18-15-22(14-17-9-6-5-7-10-17)19(16(2)21(18)24)12-8-13-20(22)23/h3-7,9-11,20,23H,8,12-15H2,1-2H3/t20-,22-/m0/s1
InChIKeyYTHPURXBRIMQLO-UNMCSNQZSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 91471904) is (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC=CC=C1C[C@@]2(Cc3ccccc3)C(=C(C)C1=O)CCC[C@@H]2O.
What is the InChIKey of (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is YTHPURXBRIMQLO-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H26O2/c1-3-4-11-18-15-22(14-17-9-6-5-7-10-17)19(16(2)21(18)24)12-8-13-20(22)23/h3-7,9-11,20,23H,8,12-15H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 322.45 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 91471904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).