(1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C40H72O3 — CID 155488593

IUPAC(1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESC/C(=C\C=C\[C@@H](C)CCCC[C@H](C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)CC[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H72O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h13,17,19,29-30,32-36,41-42H,11-12,14-16,18,20-28H2,1-10H3/b17-13+,31-19+/t29-,30-,32+,33-,34+,35-,36+,39+,40-/m0/s1
InChIKeyQTWOUDNIOAQFHJ-IOVDPTACSA-N
MW601.01 g/mol
LogP10.83
Rot. Bonds17

About (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 155488593) has the molecular formula C40H72O3 and a molecular weight of 601.01 g/mol. Its IUPAC name is (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID155488593
Molecular FormulaC40H72O3
Molecular Weight601.01 g/mol
Exact Mass600.55
IUPAC Name(1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESC/C(=C\C=C\[C@@H](C)CCCC[C@H](C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)CC[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H72O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h13,17,19,29-30,32-36,41-42H,11-12,14-16,18,20-28H2,1-10H3/b17-13+,31-19+/t29-,30-,32+,33-,34+,35-,36+,39+,40-/m0/s1
InChIKeyQTWOUDNIOAQFHJ-IOVDPTACSA-N
XLogP10.83
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol with MolForge

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Related Compounds

Antheraxanthin A
CID 5281223
Neoxanthin
CID 5282217
Violaxanthin
CID 448438
Diadinoxanthin
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Lutein 5,6-epoxide
CID 5281244
all-trans-Neoxanthin
CID 5281247
9-cis-Violaxanthin
CID 5282218
Cryptoxanthin epoxide
CID 14251657
Cryptoxanthin diepoxide
CID 14558488
(3S,5R,6S)-beta-cryptoxanthin 5,6-epoxide
CID 23256985
Luteoxanthin
CID 12112747
Persicaxanthin
CID 131751641

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 155488593) is (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is C/C(=C\C=C\[C@@H](C)CCCC[C@H](C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)CC[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is QTWOUDNIOAQFHJ-IOVDPTACSA-N. The full InChI is InChI=1S/C40H72O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h13,17,19,29-30,32-36,41-42H,11-12,14-16,18,20-28H2,1-10H3/b17-13+,31-19+/t29-,30-,32+,33-,34+,35-,36+,39+,40-/m0/s1.
What are the key properties of (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
(1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 601.01 g/mol, XLogP of 10.83, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S)-6-[(3R,7S,12S,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-13,15-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 155488593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).