(3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde

C15H18O4 — CID 10015562

IUPAC(3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)C[C@@H](O)[C@@H]12
InChIInChI=1S/C15H18O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,8,12-14,17H,2-4,7H2,1H3/b9-6+,11-5+/t12-,13-,14-/m1/s1
InChIKeyDABORJCHZSJBJP-JMCBBATMSA-N
MW262.30 g/mol
LogP1.70
Rot. Bonds1

About (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde

(3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde (PubChem CID 10015562) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
PubChem CID10015562
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)C[C@@H](O)[C@@H]12
InChIInChI=1S/C15H18O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,8,12-14,17H,2-4,7H2,1H3/b9-6+,11-5+/t12-,13-,14-/m1/s1
InChIKeyDABORJCHZSJBJP-JMCBBATMSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde?
The IUPAC name of (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde (CID 10015562) is (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde.
What is the SMILES notation for (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde?
The canonical SMILES for (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)C[C@@H](O)[C@@H]12.
What is the InChIKey of (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde?
The InChIKey is DABORJCHZSJBJP-JMCBBATMSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,8,12-14,17H,2-4,7H2,1H3/b9-6+,11-5+/t12-,13-,14-/m1/s1.
What are the key properties of (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde?
(3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde has a molecular weight of 262.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6E,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde is sourced from PubChem (CID 10015562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).