(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid

C20H26O4 — CID 6475568

IUPAC(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9-/t17-,18-/m0/s1
InChIKeySORYERHBQFTRIK-JMQTVVQQSA-N
MW330.42 g/mol
LogP4.34
Rot. Bonds1

About (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid

(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid (PubChem CID 6475568) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid.

Molecular Properties

Compound Name(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
PubChem CID6475568
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9-/t17-,18-/m0/s1
InChIKeySORYERHBQFTRIK-JMQTVVQQSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid?
The IUPAC name of (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid (CID 6475568) is (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid.
What is the SMILES notation for (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid?
The canonical SMILES for (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@@H]12.
What is the InChIKey of (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid?
The InChIKey is SORYERHBQFTRIK-JMQTVVQQSA-N. The full InChI is InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9-/t17-,18-/m0/s1.
What are the key properties of (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid?
(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid is sourced from PubChem (CID 6475568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).