(3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione

C16H22O5 — CID 44566698

IUPAC(3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC[C@H](OC)[C@@H](C)C(=O)[C@H](O)[C@@H]12
InChIInChI=1S/C16H22O5/c1-8-5-6-11(20-4)9(2)14(17)15(18)13-10(3)16(19)21-12(13)7-8/h7,9,11-13,15,18H,3,5-6H2,1-2,4H3/b8-7+/t9-,11+,12+,13+,15-/m1/s1
InChIKeyBMWGTJJGVAZYQP-WCQDRJGZSA-N
MW294.35 g/mol
LogP1.41
Rot. Bonds1

About (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione

(3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione (PubChem CID 44566698) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione.

Molecular Properties

Compound Name(3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione
PubChem CID44566698
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC[C@H](OC)[C@@H](C)C(=O)[C@H](O)[C@@H]12
InChIInChI=1S/C16H22O5/c1-8-5-6-11(20-4)9(2)14(17)15(18)13-10(3)16(19)21-12(13)7-8/h7,9,11-13,15,18H,3,5-6H2,1-2,4H3/b8-7+/t9-,11+,12+,13+,15-/m1/s1
InChIKeyBMWGTJJGVAZYQP-WCQDRJGZSA-N
XLogP1.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione?
The IUPAC name of (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione (CID 44566698) is (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione.
What is the SMILES notation for (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione?
The canonical SMILES for (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione is C=C1C(=O)O[C@H]2/C=C(\C)CC[C@H](OC)[C@@H](C)C(=O)[C@H](O)[C@@H]12.
What is the InChIKey of (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione?
The InChIKey is BMWGTJJGVAZYQP-WCQDRJGZSA-N. The full InChI is InChI=1S/C16H22O5/c1-8-5-6-11(20-4)9(2)14(17)15(18)13-10(3)16(19)21-12(13)7-8/h7,9,11-13,15,18H,3,5-6H2,1-2,4H3/b8-7+/t9-,11+,12+,13+,15-/m1/s1.
What are the key properties of (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione?
(3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione has a molecular weight of 294.35 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione is sourced from PubChem (CID 44566698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).