(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione

C16H22O4 — CID 139454821

IUPAC(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H](CC)/C=C\C(=O)C[C@@H](O)[C@H]12
InChIInChI=1S/C16H22O4/c1-4-11-5-6-12(17)8-13(18)15-10(3)16(19)20-14(15)7-9(11)2/h5-6,9,11,13-15,18H,3-4,7-8H2,1-2H3/b6-5-/t9-,11+,13-,14-,15+/m1/s1
InChIKeyYNVIWZFKWMDYSX-CMOWTMOPSA-N
MW278.35 g/mol
LogP2.03
Rot. Bonds1

About (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione

(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione (PubChem CID 139454821) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione
PubChem CID139454821
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H](CC)/C=C\C(=O)C[C@@H](O)[C@H]12
InChIInChI=1S/C16H22O4/c1-4-11-5-6-12(17)8-13(18)15-10(3)16(19)20-14(15)7-9(11)2/h5-6,9,11,13-15,18H,3-4,7-8H2,1-2H3/b6-5-/t9-,11+,13-,14-,15+/m1/s1
InChIKeyYNVIWZFKWMDYSX-CMOWTMOPSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
CID 163103080
(3aS,5R,5aR,8aR,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 6325688
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984
(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
(1R,2S,3S,7R,9R,10S)-2-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecane-5,14-dione
CID 16745538
(4S,5R)-4-hydroxy-5-methylcyclohex-2-en-1-one
CID 11693909
(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 15139448
6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 163038736
[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
CID 162861833
(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate
CID 74481262
(4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
CID 101158544
(3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one
CID 11480859

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione?
The IUPAC name of (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione (CID 139454821) is (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione.
What is the SMILES notation for (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione?
The canonical SMILES for (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H](CC)/C=C\C(=O)C[C@@H](O)[C@H]12.
What is the InChIKey of (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione?
The InChIKey is YNVIWZFKWMDYSX-CMOWTMOPSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-11-5-6-12(17)8-13(18)15-10(3)16(19)20-14(15)7-9(11)2/h5-6,9,11,13-15,18H,3-4,7-8H2,1-2H3/b6-5-/t9-,11+,13-,14-,15+/m1/s1.
What are the key properties of (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione?
(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione has a molecular weight of 278.35 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione is sourced from PubChem (CID 139454821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).