(2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol

C36H64O12 — CID 139587375

About (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol

(2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol (PubChem CID 139587375) has the molecular formula C36H64O12 and a molecular weight of 688.90 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol
• PubChem CID: 139587375
• Molecular Formula: C36H64O12
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.44
• IUPAC Name: (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol
• SMILES: CO[C@H]1C[C@@H]([C@@H](O)C(C)(OC)[C@H](C)OC)O[C@]2(O[C@](C)([C@H]3CC[C@@H]([C@H]4CC[C@H]([C@H]5O[C@](C)(O)[C@H](C)[C@@H](O)[C@@H]5C)O4)O3)[C@H](OC)[C@H]2C)[C@H]1C
• InChI: InChI=1S/C36H64O12/c1-18-29(37)20(3)35(8,39)47-30(18)25-14-13-23(44-25)24-15-16-28(45-24)34(7)32(42-11)21(4)36(48-34)19(2)26(41-10)17-27(46-36)31(38)33(6,43-12)22(5)40-9/h18-32,37-39H,13-17H2,1-12H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33?,34+,35-,36-/m0/s1
• InChIKey: HRLMVMVJBWJIGC-SPGZVJOMSA-N
• XLogP: 3.20
• TPSA: 143.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol?

The IUPAC name of (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol (CID 139587375) is (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol.

What is the SMILES notation for (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol?

The canonical SMILES for (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol is CO[C@H]1C[C@@H]([C@@H](O)C(C)(OC)[C@H](C)OC)O[C@]2(O[C@](C)([C@H]3CC[C@@H]([C@H]4CC[C@H]([C@H]5O[C@](C)(O)[C@H](C)[C@@H](O)[C@@H]5C)O4)O3)[C@H](OC)[C@H]2C)[C@H]1C.

What is the InChIKey of (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol?

The InChIKey is HRLMVMVJBWJIGC-SPGZVJOMSA-N. The full InChI is InChI=1S/C36H64O12/c1-18-29(37)20(3)35(8,39)47-30(18)25-14-13-23(44-25)24-15-16-28(45-24)34(7)32(42-11)21(4)36(48-34)19(2)26(41-10)17-27(46-36)31(38)33(6,43-12)22(5)40-9/h18-32,37-39H,13-17H2,1-12H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33?,34+,35-,36-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol?

(2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol has a molecular weight of 688.90 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol is sourced from PubChem (CID 139587375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).