(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol

C32H48O11 — CID 165012792

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol (PubChem CID 165012792) has the molecular formula C32H48O11 and a molecular weight of 608.73 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
• PubChem CID: 165012792
• Molecular Formula: C32H48O11
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.32
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](C)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C32H48O11/c1-6-7-18-11-21(35)25(20-10-16(4)8-9-19(20)15(2)3)22(12-18)40-32-29(39)30(28(38)24(14-34)42-32)43-31-27(37)17(5)26(36)23(13-33)41-31/h10-12,17,19-20,23-24,26-39H,2,6-9,13-14H2,1,3-5H3/t17-,19-,20+,23+,24+,26-,27+,28+,29+,30-,31-,32+/m0/s1
• InChIKey: BQNMFRHSDWHQCT-PBRJIHIRSA-N
• XLogP: 1.64
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol (CID 165012792) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](C)[C@H]2O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol?

The InChIKey is BQNMFRHSDWHQCT-PBRJIHIRSA-N. The full InChI is InChI=1S/C32H48O11/c1-6-7-18-11-21(35)25(20-10-16(4)8-9-19(20)15(2)3)22(12-18)40-32-29(39)30(28(38)24(14-34)42-32)43-31-27(37)17(5)26(36)23(13-33)41-31/h10-12,17,19-20,23-24,26-39H,2,6-9,13-14H2,1,3-5H3/t17-,19-,20+,23+,24+,26-,27+,28+,29+,30-,31-,32+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol has a molecular weight of 608.73 g/mol, XLogP of 1.64, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol is sourced from PubChem (CID 165012792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).