(3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C40H56O4 — CID 161470606

IUPAC(3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.C[C@@H](CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/2C20H28O2/c2*1-14(8-10-16-6-4-3-5-7-16)9-11-17-15(2)12-19-18(17)13-20(21)22-19/h2*3-7,14-15,17-19H,8-13H2,1-2H3/t14?,15-,17+,18-,19+;14-,15+,17-,18+,19-/m10/s1
InChIKeyWDAJTAAMFXNBKF-LAGBDNRMSA-N
MW600.88 g/mol
LogP9.25
Rot. Bonds12

About (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 161470606) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID161470606
Molecular FormulaC40H56O4
Molecular Weight600.88 g/mol
Exact Mass600.42
IUPAC Name(3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.C[C@@H](CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/2C20H28O2/c2*1-14(8-10-16-6-4-3-5-7-16)9-11-17-15(2)12-19-18(17)13-20(21)22-19/h2*3-7,14-15,17-19H,8-13H2,1-2H3/t14?,15-,17+,18-,19+;14-,15+,17-,18+,19-/m10/s1
InChIKeyWDAJTAAMFXNBKF-LAGBDNRMSA-N
XLogP9.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 161470606) is (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.C[C@@H](CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is WDAJTAAMFXNBKF-LAGBDNRMSA-N. The full InChI is InChI=1S/2C20H28O2/c2*1-14(8-10-16-6-4-3-5-7-16)9-11-17-15(2)12-19-18(17)13-20(21)22-19/h2*3-7,14-15,17-19H,8-13H2,1-2H3/t14?,15-,17+,18-,19+;14-,15+,17-,18+,19-/m10/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 600.88 g/mol, XLogP of 9.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3-methyl-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4S,5R,6aS)-5-methyl-4-(3-methyl-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 161470606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).