(3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one

C23H32O3 — CID 10405998

IUPAC(3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(C)=O)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C23H32O3/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19-22(5,25-19)12-18(17)21-23(20,6)26-21/h7-10,16-21H,11-12H2,1-6H3/b10-8+,13-7+,14-9+/t16-,17-,18+,19-,20-,21-,22+,23+/m0/s1
InChIKeyNGQCCEAFBSISCH-QJFDWQNZSA-N
MW356.51 g/mol
LogP4.63
Rot. Bonds4

About (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one

(3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one (PubChem CID 10405998) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one
PubChem CID10405998
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(C)=O)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C23H32O3/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19-22(5,25-19)12-18(17)21-23(20,6)26-21/h7-10,16-21H,11-12H2,1-6H3/b10-8+,13-7+,14-9+/t16-,17-,18+,19-,20-,21-,22+,23+/m0/s1
InChIKeyNGQCCEAFBSISCH-QJFDWQNZSA-N
XLogP4.63
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.63
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 (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one (CID 10405998) is (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one is C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(C)=O)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C.
What is the InChIKey of (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one?
The InChIKey is NGQCCEAFBSISCH-QJFDWQNZSA-N. The full InChI is InChI=1S/C23H32O3/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19-22(5,25-19)12-18(17)21-23(20,6)26-21/h7-10,16-21H,11-12H2,1-6H3/b10-8+,13-7+,14-9+/t16-,17-,18+,19-,20-,21-,22+,23+/m0/s1.
What are the key properties of (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one?
(3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one has a molecular weight of 356.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[(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]-3-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 10405998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).