(4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one

C24H34O3 — CID 11726660

IUPAC(4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)CC)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C24H34O3/c1-7-14(3)21-16(11-9-10-15(4)19(25)8-2)17-12-20-23(5,26-20)13-18(17)22-24(21,6)27-22/h7,9-11,16-18,20-22H,8,12-13H2,1-6H3/b11-9+,14-7+,15-10+/t16-,17-,18+,20-,21-,22-,23+,24+/m0/s1
InChIKeyOVEGDGKHYKKMJM-BVHIDXDYSA-N
MW370.53 g/mol
LogP5.02
Rot. Bonds5

About (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one

(4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one (PubChem CID 11726660) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one
PubChem CID11726660
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)CC)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C24H34O3/c1-7-14(3)21-16(11-9-10-15(4)19(25)8-2)17-12-20-23(5,26-20)13-18(17)22-24(21,6)27-22/h7,9-11,16-18,20-22H,8,12-13H2,1-6H3/b11-9+,14-7+,15-10+/t16-,17-,18+,20-,21-,22-,23+,24+/m0/s1
InChIKeyOVEGDGKHYKKMJM-BVHIDXDYSA-N
XLogP5.02
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one?
The IUPAC name of (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one (CID 11726660) is (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one is C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)CC)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C.
What is the InChIKey of (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one?
The InChIKey is OVEGDGKHYKKMJM-BVHIDXDYSA-N. The full InChI is InChI=1S/C24H34O3/c1-7-14(3)21-16(11-9-10-15(4)19(25)8-2)17-12-20-23(5,26-20)13-18(17)22-24(21,6)27-22/h7,9-11,16-18,20-22H,8,12-13H2,1-6H3/b11-9+,14-7+,15-10+/t16-,17-,18+,20-,21-,22-,23+,24+/m0/s1.
What are the key properties of (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one?
(4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one has a molecular weight of 370.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one is sourced from PubChem (CID 11726660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).