(4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one

C10H12O2 — CID 101410317

IUPAC(4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
SMILESCC1=CC[C@@H]2C1=COC(=O)[C@H]2C
InChIInChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h3,5,7-8H,4H2,1-2H3/t7-,8-/m0/s1
InChIKeyPTVNMTAUAGZCGN-YUMQZZPRSA-N
MW164.20 g/mol
LogP2.03
Rot. Bonds

About (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one

(4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one (PubChem CID 101410317) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
PubChem CID101410317
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
SMILESCC1=CC[C@@H]2C1=COC(=O)[C@H]2C
InChIInChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h3,5,7-8H,4H2,1-2H3/t7-,8-/m0/s1
InChIKeyPTVNMTAUAGZCGN-YUMQZZPRSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2Z,3E)-2,3-di(ethylidene)cyclopentane-1-carboxylate
CID 14952159
ethyl (2Z,3Z)-2,3-di(ethylidene)cyclopentane-1-carboxylate
CID 14952160
ethyl (2E,3E)-2,3-diethylidenecyclopentanecarboxylate
CID 14952161
ethyl (2E,3Z)-2,3-di(ethylidene)cyclopentane-1-carboxylate
CID 14952162
4,7-Dimethyl-4a,5-dihydrocyclopenta[c]pyran-3(4H)-one
CID 556386
6-methyl-3a,4,7,7a-tetrahydro-3H-isobenzofuran-1-one
CID 10397005
5-methyl-4,4a,7,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
CID 22168786
4-cyclohexa-2,4-dien-1-yl-3H-furan-2-one
CID 53436426
3-cyclohexa-2,4-dien-1-yl-3H-furan-2-one
CID 68538197
4,7-dimethyl-5,7a-dihydro-4aH-cyclopenta[c]pyran-1-one
CID 72775201
Methyl 2-(2-bicyclo[2.2.1]hepta-1(7),5-dienyl)acetate
CID 89108364
Methyl bicyclo[2.2.1]hepta-1(6),4-diene-2-carboxylate
CID 89269777

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one (CID 101410317) is (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one is CC1=CC[C@@H]2C1=COC(=O)[C@H]2C.
What is the InChIKey of (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one?
The InChIKey is PTVNMTAUAGZCGN-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h3,5,7-8H,4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one?
(4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one has a molecular weight of 164.20 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 101410317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).