1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C29H50O4 — CID 14753694

IUPAC1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2(C)C1=O
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7,32)18-19-29-26(31)24(6)23(5)25(30)28(29,8)33-29/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28?,29?/m1/s1
InChIKeyHVYBSPVYLDVWGS-KUKSGFQZSA-N
MW462.72 g/mol
LogP6.97
Rot. Bonds15

About 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 14753694) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID14753694
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2(C)C1=O
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7,32)18-19-29-26(31)24(6)23(5)25(30)28(29,8)33-29/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28?,29?/m1/s1
InChIKeyHVYBSPVYLDVWGS-KUKSGFQZSA-N
XLogP6.97
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 14753694) is 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(C)C(=O)C2(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2(C)C1=O.
What is the InChIKey of 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is HVYBSPVYLDVWGS-KUKSGFQZSA-N. The full InChI is InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7,32)18-19-29-26(31)24(6)23(5)25(30)28(29,8)33-29/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28?,29?/m1/s1.
What are the key properties of 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 462.72 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 14753694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).