(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride

C40H67ClO10 — CID 169281589

About (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride

(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride (PubChem CID 169281589) has the molecular formula C40H67ClO10 and a molecular weight of 743.42 g/mol. Its IUPAC name is (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride.

Molecular Properties

• Compound Name: (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride
• PubChem CID: 169281589
• Molecular Formula: C40H67ClO10
• Molecular Weight: 743.42 g/mol
• Exact Mass: 742.44
• IUPAC Name: (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride
• SMILES: COC1C[C@@H](C[C@H]2CC[C@H](C)C(C(C)C(=O)Cl)O2)O[C@]2(O[C@](C)(C3CC[C@@](C)(C4OC(C5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)C1C
• InChI: InChI=1S/C40H67ClO10/c1-21-11-12-28(46-33(21)26(6)36(41)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-42)50-34/h21-35,42,44H,11-20H2,1-10H3/t21-,22-,23-,24+,25+,26?,27?,28+,29+,30?,31?,32?,33?,34?,35?,37-,38-,39-,40+/m0/s1
• InChIKey: SWADDOXPUXPKRG-OWYZCEHPSA-N
• XLogP: 6.39
• TPSA: 122.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.42
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride?

The IUPAC name of (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride (CID 169281589) is (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride.

What is the SMILES notation for (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride?

The canonical SMILES for (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride is COC1C[C@@H](C[C@H]2CC[C@H](C)C(C(C)C(=O)Cl)O2)O[C@]2(O[C@](C)(C3CC[C@@](C)(C4OC(C5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)C1C.

What is the InChIKey of (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride?

The InChIKey is SWADDOXPUXPKRG-OWYZCEHPSA-N. The full InChI is InChI=1S/C40H67ClO10/c1-21-11-12-28(46-33(21)26(6)36(41)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-42)50-34/h21-35,42,44H,11-20H2,1-10H3/t21-,22-,23-,24+,25+,26?,27?,28+,29+,30?,31?,32?,33?,34?,35?,37-,38-,39-,40+/m0/s1.

What are the key properties of (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride?

(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride has a molecular weight of 743.42 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoyl chloride is sourced from PubChem (CID 169281589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).