(1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one

C28H28O2 — CID 16753688

IUPAC(1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)[C@H](C1)[C@@H](c1ccc3ccccc3c1)O[C@H]2c1ccccc1
InChIInChI=1S/C28H28O2/c1-18(2)23-16-24-26(22-14-13-19-9-7-8-12-21(19)15-22)30-27(20-10-5-4-6-11-20)28(24,3)25(29)17-23/h4-15,23-24,26-27H,1,16-17H2,2-3H3/t23-,24-,26-,27+,28+/m1/s1
InChIKeyOHERNHIPGKYNTQ-VBHOFJLSSA-N
MW396.53 g/mol
LogP6.83
Rot. Bonds3

About (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one

(1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one (PubChem CID 16753688) has the molecular formula C28H28O2 and a molecular weight of 396.53 g/mol. Its IUPAC name is (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one.

Molecular Properties

Compound Name(1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one
PubChem CID16753688
Molecular FormulaC28H28O2
Molecular Weight396.53 g/mol
Exact Mass396.21
IUPAC Name(1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)[C@H](C1)[C@@H](c1ccc3ccccc3c1)O[C@H]2c1ccccc1
InChIInChI=1S/C28H28O2/c1-18(2)23-16-24-26(22-14-13-19-9-7-8-12-21(19)15-22)30-27(20-10-5-4-6-11-20)28(24,3)25(29)17-23/h4-15,23-24,26-27H,1,16-17H2,2-3H3/t23-,24-,26-,27+,28+/m1/s1
InChIKeyOHERNHIPGKYNTQ-VBHOFJLSSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
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,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one?
The IUPAC name of (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one (CID 16753688) is (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one.
What is the SMILES notation for (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one?
The canonical SMILES for (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one is C=C(C)[C@H]1CC(=O)[C@]2(C)[C@H](C1)[C@@H](c1ccc3ccccc3c1)O[C@H]2c1ccccc1.
What is the InChIKey of (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one?
The InChIKey is OHERNHIPGKYNTQ-VBHOFJLSSA-N. The full InChI is InChI=1S/C28H28O2/c1-18(2)23-16-24-26(22-14-13-19-9-7-8-12-21(19)15-22)30-27(20-10-5-4-6-11-20)28(24,3)25(29)17-23/h4-15,23-24,26-27H,1,16-17H2,2-3H3/t23-,24-,26-,27+,28+/m1/s1.
What are the key properties of (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one?
(1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one has a molecular weight of 396.53 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6R,7aS)-3a-methyl-1-naphthalen-2-yl-3-phenyl-6-prop-1-en-2-yl-1,3,5,6,7,7a-hexahydro-2-benzofuran-4-one is sourced from PubChem (CID 16753688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).