(1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid

C20H32O5 — CID 15818202

IUPAC(1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid
SMILESC[C@@H]1C[C@]2(C)CC(C(=O)O)=CCC[C@@H]2[C@@]1(CO)CC/C(=C/CO)CO
InChIInChI=1S/C20H32O5/c1-14-10-19(2)11-16(18(24)25)4-3-5-17(19)20(14,13-23)8-6-15(12-22)7-9-21/h4,7,14,17,21-23H,3,5-6,8-13H2,1-2H3,(H,24,25)/b15-7-/t14-,17+,19-,20-/m1/s1
InChIKeyJCWINCIZDNXUMA-SPQHETMKSA-N
MW352.47 g/mol
LogP2.51
Rot. Bonds7

About (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid

(1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid (PubChem CID 15818202) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid
PubChem CID15818202
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid
SMILESC[C@@H]1C[C@]2(C)CC(C(=O)O)=CCC[C@@H]2[C@@]1(CO)CC/C(=C/CO)CO
InChIInChI=1S/C20H32O5/c1-14-10-19(2)11-16(18(24)25)4-3-5-17(19)20(14,13-23)8-6-15(12-22)7-9-21/h4,7,14,17,21-23H,3,5-6,8-13H2,1-2H3,(H,24,25)/b15-7-/t14-,17+,19-,20-/m1/s1
InChIKeyJCWINCIZDNXUMA-SPQHETMKSA-N
XLogP2.51
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid?
The IUPAC name of (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid (CID 15818202) is (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid.
What is the SMILES notation for (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid?
The canonical SMILES for (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid is C[C@@H]1C[C@]2(C)CC(C(=O)O)=CCC[C@@H]2[C@@]1(CO)CC/C(=C/CO)CO.
What is the InChIKey of (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid?
The InChIKey is JCWINCIZDNXUMA-SPQHETMKSA-N. The full InChI is InChI=1S/C20H32O5/c1-14-10-19(2)11-16(18(24)25)4-3-5-17(19)20(14,13-23)8-6-15(12-22)7-9-21/h4,7,14,17,21-23H,3,5-6,8-13H2,1-2H3,(H,24,25)/b15-7-/t14-,17+,19-,20-/m1/s1.
What are the key properties of (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid?
(1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid is sourced from PubChem (CID 15818202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).