(3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

C36H62O11 — CID 45488883

About (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

(3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (PubChem CID 45488883) has the molecular formula C36H62O11 and a molecular weight of 670.88 g/mol. Its IUPAC name is (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
• PubChem CID: 45488883
• Molecular Formula: C36H62O11
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.43
• IUPAC Name: (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
• SMILES: CC[C@]1(C2OC(C3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CCC([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)C([C@H](C)[C@H](OC)C(C)C(=O)O)O3)O2)O1
• InChI: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26?,27?,28?,29+,30?,31?,33-,34-,35+,36-/m1/s1
• InChIKey: GAOZTHIDHYLHMS-NQQLVVIXSA-N
• XLogP: 4.27
• TPSA: 153.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?

The IUPAC name of (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (CID 45488883) is (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.

What is the SMILES notation for (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?

The canonical SMILES for (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is CC[C@]1(C2OC(C3O[C@](O)(CO)[C@@H](C)C[C@H]3C)C[C@H]2C)CCC([C@@]2(C)CC[C@@]3(C[C@@H](O)[C@H](C)C([C@H](C)[C@H](OC)C(C)C(=O)O)O3)O2)O1.

What is the InChIKey of (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?

The InChIKey is GAOZTHIDHYLHMS-NQQLVVIXSA-N. The full InChI is InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26?,27?,28?,29+,30?,31?,33-,34-,35+,36-/m1/s1.

What are the key properties of (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?

(3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid has a molecular weight of 670.88 g/mol, XLogP of 4.27, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 45488883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).