(1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol

C32H44O8 — CID 122385664

IUPAC(1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol
SMILESC[C@@]12O[C@@H]3CC[C@](C)(OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@H]1O[C@@](C)(CO)[C@H](O)[C@@H]2O
InChIInChI=1S/C32H44O8/c1-29(37-19-23-13-9-6-10-14-23)16-15-24-30(2,39-26(29)20-36-18-22-11-7-5-8-12-22)17-25-32(4,40-24)28(35)27(34)31(3,21-33)38-25/h5-14,24-28,33-35H,15-21H2,1-4H3/t24-,25-,26-,27-,28+,29+,30+,31+,32-/m1/s1
InChIKeyLZFMCZTVVBFYQW-VJDYTCJESA-N
MW556.70 g/mol
LogP3.54
Rot. Bonds8

About (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol

(1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol (PubChem CID 122385664) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol.

Molecular Properties

Compound Name(1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol
PubChem CID122385664
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name(1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol
SMILESC[C@@]12O[C@@H]3CC[C@](C)(OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@H]1O[C@@](C)(CO)[C@H](O)[C@@H]2O
InChIInChI=1S/C32H44O8/c1-29(37-19-23-13-9-6-10-14-23)16-15-24-30(2,39-26(29)20-36-18-22-11-7-5-8-12-22)17-25-32(4,40-24)28(35)27(34)31(3,21-33)38-25/h5-14,24-28,33-35H,15-21H2,1-4H3/t24-,25-,26-,27-,28+,29+,30+,31+,32-/m1/s1
InChIKeyLZFMCZTVVBFYQW-VJDYTCJESA-N
XLogP3.54
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol with MolForge

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Related Compounds

[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(2R,3R,4S,5R,6S)-3,4,5-trimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 98170546
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
methyl (2S,5R)-5-hydroxy-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 91242398
(2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide
CID 135023732
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
(1R,5S,6R,8R)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,7-dioxabicyclo[3.2.1]octan-8-ol
CID 53243554
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol?
The IUPAC name of (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol (CID 122385664) is (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol.
What is the SMILES notation for (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol?
The canonical SMILES for (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol is C[C@@]12O[C@@H]3CC[C@](C)(OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@H]1O[C@@](C)(CO)[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol?
The InChIKey is LZFMCZTVVBFYQW-VJDYTCJESA-N. The full InChI is InChI=1S/C32H44O8/c1-29(37-19-23-13-9-6-10-14-23)16-15-24-30(2,39-26(29)20-36-18-22-11-7-5-8-12-22)17-25-32(4,40-24)28(35)27(34)31(3,21-33)38-25/h5-14,24-28,33-35H,15-21H2,1-4H3/t24-,25-,26-,27-,28+,29+,30+,31+,32-/m1/s1.
What are the key properties of (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol?
(1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol has a molecular weight of 556.70 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R,6S,8R,10S,12R,13S)-6-(hydroxymethyl)-3,6,10,13-tetramethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecane-4,5-diol is sourced from PubChem (CID 122385664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).