(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate

C17H22O6 — CID 75220968

IUPAC(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate
SMILESC=C1C(=O)OC2CC(C)C3C(OC(C)=O)CC(C)(O)C34OC4C12
InChIInChI=1S/C17H22O6/c1-7-5-10-12(8(2)15(19)22-10)14-17(23-14)13(7)11(21-9(3)18)6-16(17,4)20/h7,10-14,20H,2,5-6H2,1,3-4H3
InChIKeyZYYHSYGMMLFTOT-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.96
Rot. Bonds1

About (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate

(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate (PubChem CID 75220968) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate.

Molecular Properties

Compound Name(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate
PubChem CID75220968
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate
SMILESC=C1C(=O)OC2CC(C)C3C(OC(C)=O)CC(C)(O)C34OC4C12
InChIInChI=1S/C17H22O6/c1-7-5-10-12(8(2)15(19)22-10)14-17(23-14)13(7)11(21-9(3)18)6-16(17,4)20/h7,10-14,20H,2,5-6H2,1,3-4H3
InChIKeyZYYHSYGMMLFTOT-UHFFFAOYSA-N
XLogP0.96
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate 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,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162918505
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
[(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
CID 54669754
[(1R,2S,3S,7R,9R,10S,11S,12R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatetracyclo[8.4.0.03,7.012,14]tetradecan-2-yl] acetate
CID 163003511
(8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate
CID 14543644
[(3aS,5R,5aS,6S,8R,8aS,9S,9aR)-8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylpropanoate
CID 56599133
[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 163065822
(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[(1R,3R,4S,6S,8R,9R,10S,11R)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162886752
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
[(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

Frequently Asked Questions

What is the IUPAC name of (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate?
The IUPAC name of (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate (CID 75220968) is (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate.
What is the SMILES notation for (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate?
The canonical SMILES for (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate is C=C1C(=O)OC2CC(C)C3C(OC(C)=O)CC(C)(O)C34OC4C12.
What is the InChIKey of (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate?
The InChIKey is ZYYHSYGMMLFTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-7-5-10-12(8(2)15(19)22-10)14-17(23-14)13(7)11(21-9(3)18)6-16(17,4)20/h7,10-14,20H,2,5-6H2,1,3-4H3.
What are the key properties of (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate?
(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate has a molecular weight of 322.36 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate is sourced from PubChem (CID 75220968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).