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

C21H28O4 — CID 129035956

IUPAC(6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[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)CCC12C
InChIInChI=1S/C21H28O4/c1-14-7-5-9-17(19(22)23)10-6-8-15(2)13-18-21(4,12-11-14)16(3)20(24)25-18/h7,10,13,18H,3,5-6,8-9,11-12H2,1-2,4H3,(H,22,23)/b14-7+,15-13+,17-10-/t18-,21?/m0/s1
InChIKeyFNFKXGMKECCMKF-GACJKULVSA-N
MW344.45 g/mol
LogP4.73
Rot. Bonds1

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

(6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid (PubChem CID 129035956) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid.

Molecular Properties

Compound Name(6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid
PubChem CID129035956
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[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)CCC12C
InChIInChI=1S/C21H28O4/c1-14-7-5-9-17(19(22)23)10-6-8-15(2)13-18-21(4,12-11-14)16(3)20(24)25-18/h7,10,13,18H,3,5-6,8-9,11-12H2,1-2,4H3,(H,22,23)/b14-7+,15-13+,17-10-/t18-,21?/m0/s1
InChIKeyFNFKXGMKECCMKF-GACJKULVSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.73
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 (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid?
The IUPAC name of (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid (CID 129035956) is (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid.
What is the SMILES notation for (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid?
The canonical SMILES for (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[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)CCC12C.
What is the InChIKey of (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid?
The InChIKey is FNFKXGMKECCMKF-GACJKULVSA-N. The full InChI is InChI=1S/C21H28O4/c1-14-7-5-9-17(19(22)23)10-6-8-15(2)13-18-21(4,12-11-14)16(3)20(24)25-18/h7,10,13,18H,3,5-6,8-9,11-12H2,1-2,4H3,(H,22,23)/b14-7+,15-13+,17-10-/t18-,21?/m0/s1.
What are the key properties of (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid?
(6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10Z,14E,15aS)-3a,6,14-trimethyl-3-methylidene-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylic acid is sourced from PubChem (CID 129035956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).