(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol

C30H34O7 — CID 11060251

IUPAC(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol
SMILESC[C@]1(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]12C[C@H](O)[C@H](O)O2
InChIInChI=1S/C30H34O7/c1-29(33)26(35-19-22-13-7-3-8-14-22)25(34-18-21-11-5-2-6-12-21)27(30(29)17-24(31)28(32)37-30)36-20-23-15-9-4-10-16-23/h2-16,24-28,31-33H,17-20H2,1H3/t24-,25+,26+,27-,28+,29-,30-/m0/s1
InChIKeyLJJHGFFFDJRNGZ-OEFYAUSFSA-N
MW506.60 g/mol
LogP3.35
Rot. Bonds9

About (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol

(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol (PubChem CID 11060251) has the molecular formula C30H34O7 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol.

Molecular Properties

Compound Name(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol
PubChem CID11060251
Molecular FormulaC30H34O7
Molecular Weight506.60 g/mol
Exact Mass506.23
IUPAC Name(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol
SMILESC[C@]1(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]12C[C@H](O)[C@H](O)O2
InChIInChI=1S/C30H34O7/c1-29(33)26(35-19-22-13-7-3-8-14-22)25(34-18-21-11-5-2-6-12-21)27(30(29)17-24(31)28(32)37-30)36-20-23-15-9-4-10-16-23/h2-16,24-28,31-33H,17-20H2,1H3/t24-,25+,26+,27-,28+,29-,30-/m0/s1
InChIKeyLJJHGFFFDJRNGZ-OEFYAUSFSA-N
XLogP3.35
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol?
The IUPAC name of (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol (CID 11060251) is (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol.
What is the SMILES notation for (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol?
The canonical SMILES for (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol is C[C@]1(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]12C[C@H](O)[C@H](O)O2.
What is the InChIKey of (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol?
The InChIKey is LJJHGFFFDJRNGZ-OEFYAUSFSA-N. The full InChI is InChI=1S/C30H34O7/c1-29(33)26(35-19-22-13-7-3-8-14-22)25(34-18-21-11-5-2-6-12-21)27(30(29)17-24(31)28(32)37-30)36-20-23-15-9-4-10-16-23/h2-16,24-28,31-33H,17-20H2,1H3/t24-,25+,26+,27-,28+,29-,30-/m0/s1.
What are the key properties of (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol?
(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol has a molecular weight of 506.60 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol is sourced from PubChem (CID 11060251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).