[(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C27H40O9 — CID 101210755

IUPAC[(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESC[C@H](CCOC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H](O)CCOC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C27H40O9/c1-16(8-14-33-20(31)26-12-10-24(6,18(29)35-26)22(26,2)3)17(28)9-15-34-21(32)27-13-11-25(7,19(30)36-27)23(27,4)5/h16-17,28H,8-15H2,1-7H3/t16-,17-,24+,25+,26-,27-/m1/s1
InChIKeyYPJLFQWVXLFPHV-PQARDCOISA-N
MW508.61 g/mol
LogP3.09
Rot. Bonds9

About [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 101210755) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID101210755
Molecular FormulaC27H40O9
Molecular Weight508.61 g/mol
Exact Mass508.27
IUPAC Name[(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESC[C@H](CCOC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H](O)CCOC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C27H40O9/c1-16(8-14-33-20(31)26-12-10-24(6,18(29)35-26)22(26,2)3)17(28)9-15-34-21(32)27-13-11-25(7,19(30)36-27)23(27,4)5/h16-17,28H,8-15H2,1-7H3/t16-,17-,24+,25+,26-,27-/m1/s1
InChIKeyYPJLFQWVXLFPHV-PQARDCOISA-N
XLogP3.09
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate
CID 140610090
(2-methoxy-2-oxoethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558184
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544486
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 45108301
(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98048244
(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 23852728
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
[(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101018262
(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 2234363
(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 50904550

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 101210755) is [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is C[C@H](CCOC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@H](O)CCOC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is YPJLFQWVXLFPHV-PQARDCOISA-N. The full InChI is InChI=1S/C27H40O9/c1-16(8-14-33-20(31)26-12-10-24(6,18(29)35-26)22(26,2)3)17(28)9-15-34-21(32)27-13-11-25(7,19(30)36-27)23(27,4)5/h16-17,28H,8-15H2,1-7H3/t16-,17-,24+,25+,26-,27-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 508.61 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-3-methyl-6-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyhexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 101210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).