(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

C20H28O4 — CID 160669218

IUPAC(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
SMILESCC1=COC(=O)C2[C@@H]1CC[C@@H]2C.CC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/2C10H14O2/c2*1-6-3-4-8-7(2)5-12-10(11)9(6)8/h2*5-6,8-9H,3-4H2,1-2H3/t6-,8+,9?;6-,8+,9+/m00/s1
InChIKeyRMSAJZOCRBNJLA-AYYYNUSKSA-N
MW332.44 g/mol
LogP4.22
Rot. Bonds

About (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one (PubChem CID 160669218) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
PubChem CID160669218
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
SMILESCC1=COC(=O)C2[C@@H]1CC[C@@H]2C.CC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/2C10H14O2/c2*1-6-3-4-8-7(2)5-12-10(11)9(6)8/h2*5-6,8-9H,3-4H2,1-2H3/t6-,8+,9?;6-,8+,9+/m00/s1
InChIKeyRMSAJZOCRBNJLA-AYYYNUSKSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 58915690
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
CID 90101901
methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
CID 148550423
3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one
CID 72671207
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(7S,7aR)-7-methyl-4-methylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 90443773
(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 54251539
3-hydroxy-4-methyl-3H-furan-2-one
CID 19877455
(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 101100069
[(1R,4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 11413165
(3R,3aS,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10243737
(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 163007860

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one?
The IUPAC name of (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one (CID 160669218) is (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one is CC1=COC(=O)C2[C@@H]1CC[C@@H]2C.CC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one?
The InChIKey is RMSAJZOCRBNJLA-AYYYNUSKSA-N. The full InChI is InChI=1S/2C10H14O2/c2*1-6-3-4-8-7(2)5-12-10(11)9(6)8/h2*5-6,8-9H,3-4H2,1-2H3/t6-,8+,9?;6-,8+,9+/m00/s1.
What are the key properties of (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one?
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one has a molecular weight of 332.44 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 160669218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).