(3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C19H22O3 — CID 68967365

IUPAC(3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=CC[C@@]12C(=CC(=O)/C(=C/c3ccoc3)[C@@H]1C)CCC[C@@H]2O
InChIInChI=1S/C19H22O3/c1-3-8-19-13(2)16(10-14-7-9-22-12-14)17(20)11-15(19)5-4-6-18(19)21/h3,7,9-13,18,21H,1,4-6,8H2,2H3/b16-10+/t13-,18-,19-/m0/s1
InChIKeyNGFGFKZCWJMYQS-XADHWOJNSA-N
MW298.38 g/mol
LogP3.92
Rot. Bonds3

About (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68967365) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68967365
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=CC[C@@]12C(=CC(=O)/C(=C/c3ccoc3)[C@@H]1C)CCC[C@@H]2O
InChIInChI=1S/C19H22O3/c1-3-8-19-13(2)16(10-14-7-9-22-12-14)17(20)11-15(19)5-4-6-18(19)21/h3,7,9-13,18,21H,1,4-6,8H2,2H3/b16-10+/t13-,18-,19-/m0/s1
InChIKeyNGFGFKZCWJMYQS-XADHWOJNSA-N
XLogP3.92
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68967365) is (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C=CC[C@@]12C(=CC(=O)/C(=C/c3ccoc3)[C@@H]1C)CCC[C@@H]2O.
What is the InChIKey of (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is NGFGFKZCWJMYQS-XADHWOJNSA-N. The full InChI is InChI=1S/C19H22O3/c1-3-8-19-13(2)16(10-14-7-9-22-12-14)17(20)11-15(19)5-4-6-18(19)21/h3,7,9-13,18,21H,1,4-6,8H2,2H3/b16-10+/t13-,18-,19-/m0/s1.
What are the key properties of (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 298.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,4aS,5S)-3-(furan-3-ylmethylidene)-5-hydroxy-4-methyl-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68967365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).