(3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one

C21H20O2 — CID 15407909

IUPAC(3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESC=CC[C@@]1(Cc2ccc3ccccc3c2)C(=O)O[C@H]2C=CC[C@H]21
InChIInChI=1S/C21H20O2/c1-2-12-21(18-8-5-9-19(18)23-20(21)22)14-15-10-11-16-6-3-4-7-17(16)13-15/h2-7,9-11,13,18-19H,1,8,12,14H2/t18-,19+,21+/m1/s1
InChIKeyNCQCUPLZSSBKOB-DYXWJJEUSA-N
MW304.39 g/mol
LogP4.45
Rot. Bonds4

About (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one

(3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 15407909) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
PubChem CID15407909
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESC=CC[C@@]1(Cc2ccc3ccccc3c2)C(=O)O[C@H]2C=CC[C@H]21
InChIInChI=1S/C21H20O2/c1-2-12-21(18-8-5-9-19(18)23-20(21)22)14-15-10-11-16-6-3-4-7-17(16)13-15/h2-7,9-11,13,18-19H,1,8,12,14H2/t18-,19+,21+/m1/s1
InChIKeyNCQCUPLZSSBKOB-DYXWJJEUSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.45
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 (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one (CID 15407909) is (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one is C=CC[C@@]1(Cc2ccc3ccccc3c2)C(=O)O[C@H]2C=CC[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is NCQCUPLZSSBKOB-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H20O2/c1-2-12-21(18-8-5-9-19(18)23-20(21)22)14-15-10-11-16-6-3-4-7-17(16)13-15/h2-7,9-11,13,18-19H,1,8,12,14H2/t18-,19+,21+/m1/s1.
What are the key properties of (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
(3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 304.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(naphthalen-2-ylmethyl)-3-prop-2-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 15407909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).