(3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one

C13H20O4 — CID 162967702

IUPAC(3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@H]2/C=C/CC[C@@H](O)CC[C@H](O)[C@@H]21
InChIInChI=1S/C13H20O4/c1-8-12-10(15)7-6-9(14)4-2-3-5-11(12)17-13(8)16/h3,5,8-12,14-15H,2,4,6-7H2,1H3/b5-3+/t8-,9+,10-,11-,12-/m0/s1
InChIKeyNRJBCHONNAYGLK-YGBFRMIDSA-N
MW240.30 g/mol
LogP1.02
Rot. Bonds

About (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one

(3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 162967702) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one
PubChem CID162967702
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@H]2/C=C/CC[C@@H](O)CC[C@H](O)[C@@H]21
InChIInChI=1S/C13H20O4/c1-8-12-10(15)7-6-9(14)4-2-3-5-11(12)17-13(8)16/h3,5,8-12,14-15H,2,4,6-7H2,1H3/b5-3+/t8-,9+,10-,11-,12-/m0/s1
InChIKeyNRJBCHONNAYGLK-YGBFRMIDSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one (CID 162967702) is (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one is C[C@@H]1C(=O)O[C@H]2/C=C/CC[C@@H](O)CC[C@H](O)[C@@H]21.
What is the InChIKey of (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is NRJBCHONNAYGLK-YGBFRMIDSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-12-10(15)7-6-9(14)4-2-3-5-11(12)17-13(8)16/h3,5,8-12,14-15H,2,4,6-7H2,1H3/b5-3+/t8-,9+,10-,11-,12-/m0/s1.
What are the key properties of (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one?
(3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 240.30 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 162967702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).