(3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione

C15H20O4 — CID 162956580

IUPAC(3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione
SMILESC/C1=C\CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2C(=O)C1
InChIInChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,10,13-14,16H,3,5-6,8H2,1-2H3/b9-4+,11-7-/t10-,13+,14+/m0/s1
InChIKeySSTIYLZXJJFLBY-JNSDFJCGSA-N
MW264.32 g/mol
LogP1.78
Rot. Bonds1

About (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione

(3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione (PubChem CID 162956580) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione.

Molecular Properties

Compound Name(3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione
PubChem CID162956580
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione
SMILESC/C1=C\CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2C(=O)C1
InChIInChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,10,13-14,16H,3,5-6,8H2,1-2H3/b9-4+,11-7-/t10-,13+,14+/m0/s1
InChIKeySSTIYLZXJJFLBY-JNSDFJCGSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione?
The IUPAC name of (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione (CID 162956580) is (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione.
What is the SMILES notation for (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione?
The canonical SMILES for (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione is C/C1=C\CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2C(=O)C1.
What is the InChIKey of (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione?
The InChIKey is SSTIYLZXJJFLBY-JNSDFJCGSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,10,13-14,16H,3,5-6,8H2,1-2H3/b9-4+,11-7-/t10-,13+,14+/m0/s1.
What are the key properties of (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione?
(3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione has a molecular weight of 264.32 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6E,10Z,11aR)-10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione is sourced from PubChem (CID 162956580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).