(3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

C19H20O2 — CID 70160856

IUPAC(3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESC[C@H]1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C19H20O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,13,17H,8,10-12H2,1H3/t13-,17+,19-/m0/s1
InChIKeyJXAYQKXZVONDMT-IRWQIABSSA-N
MW280.37 g/mol
LogP3.97
Rot. Bonds2

About (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one

(3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (PubChem CID 70160856) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
PubChem CID70160856
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name(3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
SMILESC[C@H]1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C19H20O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,13,17H,8,10-12H2,1H3/t13-,17+,19-/m0/s1
InChIKeyJXAYQKXZVONDMT-IRWQIABSSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one (CID 70160856) is (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is C[C@H]1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1.
What is the InChIKey of (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is JXAYQKXZVONDMT-IRWQIABSSA-N. The full InChI is InChI=1S/C19H20O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,13,17H,8,10-12H2,1H3/t13-,17+,19-/m0/s1.
What are the key properties of (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one?
(3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 280.37 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-5-methyl-3a-(naphthalen-2-ylmethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 70160856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).