(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one

C31H40O6 — CID 10896475

IUPAC(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
SMILESC[C@@]12CCCC(=O)O[C@H]1C[C@H]1O[C@@](C)(CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@]1(C)O2
InChIInChI=1S/C31H40O6/c1-29(17-18-33-21-23-11-6-4-7-12-23)27(34-22-24-13-8-5-9-14-24)20-31(3)26(36-29)19-25-30(2,37-31)16-10-15-28(32)35-25/h4-9,11-14,25-27H,10,15-22H2,1-3H3/t25-,26+,27+,29-,30+,31-/m0/s1
InChIKeyLNPIWGXKBMOFAS-BYBMCPGQSA-N
MW508.66 g/mol
LogP5.76
Rot. Bonds8

About (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one

(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one (PubChem CID 10896475) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one.

Molecular Properties

Compound Name(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
PubChem CID10896475
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
SMILESC[C@@]12CCCC(=O)O[C@H]1C[C@H]1O[C@@](C)(CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@]1(C)O2
InChIInChI=1S/C31H40O6/c1-29(17-18-33-21-23-11-6-4-7-12-23)27(34-22-24-13-8-5-9-14-24)20-31(3)26(36-29)19-25-30(2,37-31)16-10-15-28(32)35-25/h4-9,11-14,25-27H,10,15-22H2,1-3H3/t25-,26+,27+,29-,30+,31-/m0/s1
InChIKeyLNPIWGXKBMOFAS-BYBMCPGQSA-N
XLogP5.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one with MolForge

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Related Compounds

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CID 11051025
[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate
CID 135048502
(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol
CID 10865530
(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 11140353
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
CID 101174350
6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11807429
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CID 70442331
2-methyl-2-(2-phenylmethoxyethyl)oxolane
CID 151587954
tri(propan-2-yl)-[[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy]silane
CID 51051295
2-methyl-3-(2-phenylmethoxyethyl)oxolan-3-amine
CID 130537408
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CID 100970284

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one?
The IUPAC name of (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one (CID 10896475) is (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one.
What is the SMILES notation for (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one?
The canonical SMILES for (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one is C[C@@]12CCCC(=O)O[C@H]1C[C@H]1O[C@@](C)(CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@]1(C)O2.
What is the InChIKey of (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one?
The InChIKey is LNPIWGXKBMOFAS-BYBMCPGQSA-N. The full InChI is InChI=1S/C31H40O6/c1-29(17-18-33-21-23-11-6-4-7-12-23)27(34-22-24-13-8-5-9-14-24)20-31(3)26(36-29)19-25-30(2,37-31)16-10-15-28(32)35-25/h4-9,11-14,25-27H,10,15-22H2,1-3H3/t25-,26+,27+,29-,30+,31-/m0/s1.
What are the key properties of (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one?
(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one has a molecular weight of 508.66 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one is sourced from PubChem (CID 10896475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).