(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde

C25H34O3 — CID 118611629

IUPAC(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12.CC1=C(C=O)C(C)(C)CC=C1
InChIInChI=1S/C15H20O2.C10H14O/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14;1-8-5-4-6-10(2,3)9(8)7-11/h5,9,13-14H,3-4,6-8H2,1-2H3;4-5,7H,6H2,1-3H3/b10-5+,11-9+;/t13-,14+;/m0./s1
InChIKeyZALLXYNFJXETCM-VPHIEZHPSA-N
MW382.54 g/mol
LogP6.04
Rot. Bonds1

About (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde

(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 118611629) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID118611629
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12.CC1=C(C=O)C(C)(C)CC=C1
InChIInChI=1S/C15H20O2.C10H14O/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14;1-8-5-4-6-10(2,3)9(8)7-11/h5,9,13-14H,3-4,6-8H2,1-2H3;4-5,7H,6H2,1-3H3/b10-5+,11-9+;/t13-,14+;/m0./s1
InChIKeyZALLXYNFJXETCM-VPHIEZHPSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde (CID 118611629) is (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12.CC1=C(C=O)C(C)(C)CC=C1.
What is the InChIKey of (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is ZALLXYNFJXETCM-VPHIEZHPSA-N. The full InChI is InChI=1S/C15H20O2.C10H14O/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14;1-8-5-4-6-10(2,3)9(8)7-11/h5,9,13-14H,3-4,6-8H2,1-2H3;4-5,7H,6H2,1-3H3/b10-5+,11-9+;/t13-,14+;/m0./s1.
What are the key properties of (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde?
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 382.54 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one;2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 118611629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).