(5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol

C29H30O6 — CID 46855383

IUPAC(5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
SMILESCCC1(O)[C@@H]2OC3(c4ccccc4)OC([C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O3
InChIInChI=1S/C29H30O6/c1-2-28(30)26-24(31-18-20-12-6-3-7-13-20)23-25(32-19-21-14-8-4-9-15-21)27(28)35-29(33-23,34-26)22-16-10-5-11-17-22/h3-17,23-27,30H,2,18-19H2,1H3/t23?,24-,25+,26-,27+,28?,29?
InChIKeyHDEFQKKABCEVDE-ZNZLBFGXSA-N
MW474.55 g/mol
LogP4.31
Rot. Bonds8

About (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol

(5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol (PubChem CID 46855383) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol.

Molecular Properties

Compound Name(5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
PubChem CID46855383
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name(5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
SMILESCCC1(O)[C@@H]2OC3(c4ccccc4)OC([C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O3
InChIInChI=1S/C29H30O6/c1-2-28(30)26-24(31-18-20-12-6-3-7-13-20)23-25(32-19-21-14-8-4-9-15-21)27(28)35-29(33-23,34-26)22-16-10-5-11-17-22/h3-17,23-27,30H,2,18-19H2,1H3/t23?,24-,25+,26-,27+,28?,29?
InChIKeyHDEFQKKABCEVDE-ZNZLBFGXSA-N
XLogP4.31
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol with MolForge

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Related Compounds

3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 73048472
(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 71818496
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
1-phenyl-3-phenylmethoxycyclobutan-1-ol
CID 135138338
(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
CID 139851965
(1R,5S,6R,8S)-6,7,8,9-tetrakis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane
CID 10626542
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356

Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The IUPAC name of (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol (CID 46855383) is (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol.
What is the SMILES notation for (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The canonical SMILES for (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol is CCC1(O)[C@@H]2OC3(c4ccccc4)OC([C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O3.
What is the InChIKey of (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The InChIKey is HDEFQKKABCEVDE-ZNZLBFGXSA-N. The full InChI is InChI=1S/C29H30O6/c1-2-28(30)26-24(31-18-20-12-6-3-7-13-20)23-25(32-19-21-14-8-4-9-15-21)27(28)35-29(33-23,34-26)22-16-10-5-11-17-22/h3-17,23-27,30H,2,18-19H2,1H3/t23?,24-,25+,26-,27+,28?,29?.
What are the key properties of (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
(5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol has a molecular weight of 474.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S)-6-ethyl-3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol is sourced from PubChem (CID 46855383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).