(1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C40H74O4 — CID 155819286

IUPAC(1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESC[C@H](CCCC[C@H](C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
InChIInChI=1S/C40H74O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h29-34,41-42H,11-28H2,1-10H3/t29-,30+,31-,32-,33+,34+,37-,38-,39+,40+/m1/s1
InChIKeyOZVXGHZIBLDCCR-JSVNABJTSA-N
MW619.03 g/mol
LogP10.41
Rot. Bonds19

About (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 155819286) has the molecular formula C40H74O4 and a molecular weight of 619.03 g/mol. Its IUPAC name is (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID155819286
Molecular FormulaC40H74O4
Molecular Weight619.03 g/mol
Exact Mass618.56
IUPAC Name(1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESC[C@H](CCCC[C@H](C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
InChIInChI=1S/C40H74O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h29-34,41-42H,11-28H2,1-10H3/t29-,30+,31-,32-,33+,34+,37-,38-,39+,40+/m1/s1
InChIKeyOZVXGHZIBLDCCR-JSVNABJTSA-N
XLogP10.41
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol with MolForge

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Related Compounds

(1R,3S,6S)-6-[18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadec-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 176508690
ethane;1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 145222521
[(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 172994657
(2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal
CID 72697366
[3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol
CID 59079086
(2R)-2-methyl-2-(4,8,12-trimethyltridecyl)oxirane
CID 11022381
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E)-12-[(3R,8S,9R)-9-[(1Z,3E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 162936853
(1R,3S,6S)-6-[(1E,4E,8E,10E,14E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,8,10,14,17-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 172675340
trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol
CID 178183845
(1R)-1-[(4R,5R)-2-(4,8-dimethylnonyl)-5-[(1R)-1-hydroxyethyl]-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 14609990
8,12-dimethylicosane-1,20-diol
CID 170848864
1-(2,2,5,5-tetramethyloxolan-3-yl)decan-1-ol
CID 115838780

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 155819286) is (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is C[C@H](CCCC[C@H](C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)CCC[C@@H](C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C.
What is the InChIKey of (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is OZVXGHZIBLDCCR-JSVNABJTSA-N. The full InChI is InChI=1S/C40H74O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h29-34,41-42H,11-28H2,1-10H3/t29-,30+,31-,32-,33+,34+,37-,38-,39+,40+/m1/s1.
What are the key properties of (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
(1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 619.03 g/mol, XLogP of 10.41, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S)-6-[(3R,7S,12R,16R)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadecyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 155819286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).