(3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid

C21H32O8 — CID 170988533

IUPAC(3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
SMILESC/C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C1/CC[C@]2(C)CC=C(C(=O)O)CC[C@@H]12
InChIInChI=1S/C21H32O8/c1-11(10-28-20-18(25)17(24)16(23)15(9-22)29-20)13-6-8-21(2)7-5-12(19(26)27)3-4-14(13)21/h5,14-18,20,22-25H,3-4,6-10H2,1-2H3,(H,26,27)/b13-11+/t14-,15+,16+,17-,18+,20-,21-/m0/s1
InChIKeyPCISLGODEAVDRD-RKNMXGACSA-N
MW412.48 g/mol
LogP0.73
Rot. Bonds5

About (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid

(3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid (PubChem CID 170988533) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid.

Molecular Properties

Compound Name(3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
PubChem CID170988533
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name(3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
SMILESC/C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C1/CC[C@]2(C)CC=C(C(=O)O)CC[C@@H]12
InChIInChI=1S/C21H32O8/c1-11(10-28-20-18(25)17(24)16(23)15(9-22)29-20)13-6-8-21(2)7-5-12(19(26)27)3-4-14(13)21/h5,14-18,20,22-25H,3-4,6-10H2,1-2H3,(H,26,27)/b13-11+/t14-,15+,16+,17-,18+,20-,21-/m0/s1
InChIKeyPCISLGODEAVDRD-RKNMXGACSA-N
XLogP0.73
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid?
The IUPAC name of (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid (CID 170988533) is (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid.
What is the SMILES notation for (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid?
The canonical SMILES for (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid is C/C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C1/CC[C@]2(C)CC=C(C(=O)O)CC[C@@H]12.
What is the InChIKey of (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid?
The InChIKey is PCISLGODEAVDRD-RKNMXGACSA-N. The full InChI is InChI=1S/C21H32O8/c1-11(10-28-20-18(25)17(24)16(23)15(9-22)29-20)13-6-8-21(2)7-5-12(19(26)27)3-4-14(13)21/h5,14-18,20,22-25H,3-4,6-10H2,1-2H3,(H,26,27)/b13-11+/t14-,15+,16+,17-,18+,20-,21-/m0/s1.
What are the key properties of (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid?
(3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid has a molecular weight of 412.48 g/mol, XLogP of 0.73, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,8aR)-8a-methyl-3-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid is sourced from PubChem (CID 170988533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).