(3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one

C8H10O2 — CID 101079048

IUPAC(3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
SMILESC[C@@H]1OCC2=CC(=O)C[C@@H]21
InChIInChI=1S/C8H10O2/c1-5-8-3-7(9)2-6(8)4-10-5/h2,5,8H,3-4H2,1H3/t5-,8+/m0/s1
InChIKeyRNAXUOXGDXSXJQ-YLWLKBPMSA-N
MW138.17 g/mol
LogP0.92
Rot. Bonds

About (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one

(3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 101079048) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
PubChem CID101079048
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
SMILESC[C@@H]1OCC2=CC(=O)C[C@@H]21
InChIInChI=1S/C8H10O2/c1-5-8-3-7(9)2-6(8)4-10-5/h2,5,8H,3-4H2,1H3/t5-,8+/m0/s1
InChIKeyRNAXUOXGDXSXJQ-YLWLKBPMSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-methyl-5,7,7a,8-tetrahydrofuro[3,4-f][1]benzofuran
CID 164667271
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073822
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353122
[(3S,4S,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353121
(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 124661281
(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 100957266
(3S,4aR)-3-(furan-2-yl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
CID 15981595
5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 130037426
(4R,6R)-6-tert-butyl-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 148668363
7-ethyl-1,2,3,6,7,7a-hexahydroinden-5-one
CID 54442326

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one (CID 101079048) is (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one is C[C@@H]1OCC2=CC(=O)C[C@@H]21.
What is the InChIKey of (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is RNAXUOXGDXSXJQ-YLWLKBPMSA-N. The full InChI is InChI=1S/C8H10O2/c1-5-8-3-7(9)2-6(8)4-10-5/h2,5,8H,3-4H2,1H3/t5-,8+/m0/s1.
What are the key properties of (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one?
(3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 138.17 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 101079048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).