(4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

C29H40O4 — CID 135009995

IUPAC(4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC/C=C(\C)[C@@H](O)/C(C)=C/C(C)=C\C(C)=C/C(C)=C/C(C)=C/[C@]1(C)C2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C29H40O4/c1-11-21(6)24(30)22(7)15-19(4)13-17(2)12-18(3)14-20(5)16-28(9)26-23(8)25(31)29(28,10)27(32)33-26/h11-16,23-24,26,30H,1-10H3/b17-12-,18-14+,19-13-,20-16+,21-11+,22-15+/t23-,24+,26?,28+,29-/m0/s1
InChIKeyXCBSGBRMOLLTTQ-OKHPZCDQSA-N
MW452.64 g/mol
LogP6.20
Rot. Bonds7

About (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

(4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 135009995) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name(4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID135009995
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC/C=C(\C)[C@@H](O)/C(C)=C/C(C)=C\C(C)=C/C(C)=C/C(C)=C/[C@]1(C)C2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C29H40O4/c1-11-21(6)24(30)22(7)15-19(4)13-17(2)12-18(3)14-20(5)16-28(9)26-23(8)25(31)29(28,10)27(32)33-26/h11-16,23-24,26,30H,1-10H3/b17-12-,18-14+,19-13-,20-16+,21-11+,22-15+/t23-,24+,26?,28+,29-/m0/s1
InChIKeyXCBSGBRMOLLTTQ-OKHPZCDQSA-N
XLogP6.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 135009995) is (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is C/C=C(\C)[C@@H](O)/C(C)=C/C(C)=C\C(C)=C/C(C)=C/C(C)=C/[C@]1(C)C2OC(=O)[C@]1(C)C(=O)[C@@H]2C.
What is the InChIKey of (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is XCBSGBRMOLLTTQ-OKHPZCDQSA-N. The full InChI is InChI=1S/C29H40O4/c1-11-21(6)24(30)22(7)15-19(4)13-17(2)12-18(3)14-20(5)16-28(9)26-23(8)25(31)29(28,10)27(32)33-26/h11-16,23-24,26,30H,1-10H3/b17-12-,18-14+,19-13-,20-16+,21-11+,22-15+/t23-,24+,26?,28+,29-/m0/s1.
What are the key properties of (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 452.64 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7S)-7-[(1E,3E,5Z,7Z,9E,11R,12E)-11-hydroxy-2,4,6,8,10,12-hexamethyltetradeca-1,3,5,7,9,12-hexaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 135009995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).