(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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one

C25H36O4 — CID 10431133

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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)C(C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C25H36O4/c1-7-14(2)21-17(10-8-9-15(3)22(27)16(4)13-26)18-11-20-24(5,28-20)12-19(18)23-25(21,6)29-23/h7-10,16-21,23,26H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16?,17-,18-,19+,20-,21-,23-,24+,25+/m0/s1
InChIKeyTZLAKQNUAICCGL-DHQJTKRFSA-N
MW400.56 g/mol
LogP4.24
Rot. Bonds6

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]-1-hydroxy-2,4-dimethylhepta-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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one (PubChem CID 10431133) has the molecular formula C25H36O4 and a molecular weight of 400.56 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]-1-hydroxy-2,4-dimethylhepta-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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one
PubChem CID10431133
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)C(C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C25H36O4/c1-7-14(2)21-17(10-8-9-15(3)22(27)16(4)13-26)18-11-20-24(5,28-20)12-19(18)23-25(21,6)29-23/h7-10,16-21,23,26H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16?,17-,18-,19+,20-,21-,23-,24+,25+/m0/s1
InChIKeyTZLAKQNUAICCGL-DHQJTKRFSA-N
XLogP4.24
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one with MolForge

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Related Compounds

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CID 11726660
(2S,4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(Z)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one
CID 101682059
(2S,4E,6Z)-7-[(1R,2S,4R,5S,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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one
CID 162887256
(4E,6E)-7-[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 9929320
(3E,5E)-6-[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 10172346
(4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one
CID 10172563

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]-1-hydroxy-2,4-dimethylhepta-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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one (CID 10431133) 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]-1-hydroxy-2,4-dimethylhepta-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]-1-hydroxy-2,4-dimethylhepta-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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one is C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)C(C)CO)[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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one?
The InChIKey is TZLAKQNUAICCGL-DHQJTKRFSA-N. The full InChI is InChI=1S/C25H36O4/c1-7-14(2)21-17(10-8-9-15(3)22(27)16(4)13-26)18-11-20-24(5,28-20)12-19(18)23-25(21,6)29-23/h7-10,16-21,23,26H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16?,17-,18-,19+,20-,21-,23-,24+,25+/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]-1-hydroxy-2,4-dimethylhepta-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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one has a molecular weight of 400.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1-hydroxy-2,4-dimethylhepta-4,6-dien-3-one is sourced from PubChem (CID 10431133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).