(1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate

C20H24O7 — CID 3384949

IUPAC(1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(C)=CC)CC(=C)C1C(O)C3OC3(C)C21O
InChIInChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3
InChIKeyNFHWFFQENCGSQZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.80
Rot. Bonds2

About (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate

(1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate (PubChem CID 3384949) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate
PubChem CID3384949
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(C)=CC)CC(=C)C1C(O)C3OC3(C)C21O
InChIInChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3
InChIKeyNFHWFFQENCGSQZ-UHFFFAOYSA-N
XLogP0.80
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate?
The IUPAC name of (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate (CID 3384949) is (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate?
The canonical SMILES for (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate is C=C1C(=O)OC2C1C(OC(=O)C(C)=CC)CC(=C)C1C(O)C3OC3(C)C21O.
What is the InChIKey of (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate?
The InChIKey is NFHWFFQENCGSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3.
What are the key properties of (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate?
(1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 3384949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).