(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol

C34H60O9 — CID 88945644

IUPAC(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol
SMILESCC[C@H](OC)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4OC([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C
InChIInChI=1S/C34H60O9/c1-10-25(38-9)23(6)29-22(5)24(36)17-33(41-29)14-13-31(7,43-33)27-11-12-32(8,40-27)30-20(3)16-26(39-30)28-19(2)15-21(4)34(37,18-35)42-28/h19-30,35-37H,10-18H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26?,27+,28-,29-,30+,31-,32-,33+,34-/m0/s1
InChIKeyFYVNRCVMBIYWSY-AINRFCASSA-N
MW612.85 g/mol
LogP4.57
Rot. Bonds8

About (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol

(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol (PubChem CID 88945644) has the molecular formula C34H60O9 and a molecular weight of 612.85 g/mol. Its IUPAC name is (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol.

Molecular Properties

Compound Name(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol
PubChem CID88945644
Molecular FormulaC34H60O9
Molecular Weight612.85 g/mol
Exact Mass612.42
IUPAC Name(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol
SMILESCC[C@H](OC)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4OC([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C
InChIInChI=1S/C34H60O9/c1-10-25(38-9)23(6)29-22(5)24(36)17-33(41-29)14-13-31(7,43-33)27-11-12-32(8,40-27)30-20(3)16-26(39-30)28-19(2)15-21(4)34(37,18-35)42-28/h19-30,35-37H,10-18H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26?,27+,28-,29-,30+,31-,32-,33+,34-/m0/s1
InChIKeyFYVNRCVMBIYWSY-AINRFCASSA-N
XLogP4.57
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.85
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol?
The IUPAC name of (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol (CID 88945644) is (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol.
What is the SMILES notation for (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol?
The canonical SMILES for (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol is CC[C@H](OC)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4OC([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C.
What is the InChIKey of (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol?
The InChIKey is FYVNRCVMBIYWSY-AINRFCASSA-N. The full InChI is InChI=1S/C34H60O9/c1-10-25(38-9)23(6)29-22(5)24(36)17-33(41-29)14-13-31(7,43-33)27-11-12-32(8,40-27)30-20(3)16-26(39-30)28-19(2)15-21(4)34(37,18-35)42-28/h19-30,35-37H,10-18H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26?,27+,28-,29-,30+,31-,32-,33+,34-/m0/s1.
What are the key properties of (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol?
(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol has a molecular weight of 612.85 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-[(2S,3S)-3-methoxypentan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-7-ol is sourced from PubChem (CID 88945644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).