(3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C24H40O5 — CID 70526643

IUPAC(3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)CC=C(OC1CCCCO1)[C@H]1[C@H](COC)C[C@H]2OC(=O)C[C@H]12
InChIInChI=1S/C24H40O5/c1-5-6-11-24(2,3)12-10-19(29-22-9-7-8-13-27-22)23-17(16-26-4)14-20-18(23)15-21(25)28-20/h10,17-18,20,22-23H,5-9,11-16H2,1-4H3/t17-,18-,20+,22?,23-/m0/s1
InChIKeyHDASKIJKTGCZNJ-VPNQIARMSA-N
MW408.58 g/mol
LogP5.23
Rot. Bonds10

About (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70526643) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70526643
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)CC=C(OC1CCCCO1)[C@H]1[C@H](COC)C[C@H]2OC(=O)C[C@H]12
InChIInChI=1S/C24H40O5/c1-5-6-11-24(2,3)12-10-19(29-22-9-7-8-13-27-22)23-17(16-26-4)14-20-18(23)15-21(25)28-20/h10,17-18,20,22-23H,5-9,11-16H2,1-4H3/t17-,18-,20+,22?,23-/m0/s1
InChIKeyHDASKIJKTGCZNJ-VPNQIARMSA-N
XLogP5.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-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,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70526643) is (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(C)CC=C(OC1CCCCO1)[C@H]1[C@H](COC)C[C@H]2OC(=O)C[C@H]12.
What is the InChIKey of (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HDASKIJKTGCZNJ-VPNQIARMSA-N. The full InChI is InChI=1S/C24H40O5/c1-5-6-11-24(2,3)12-10-19(29-22-9-7-8-13-27-22)23-17(16-26-4)14-20-18(23)15-21(25)28-20/h10,17-18,20,22-23H,5-9,11-16H2,1-4H3/t17-,18-,20+,22?,23-/m0/s1.
What are the key properties of (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 408.58 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aR)-4-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70526643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).