(2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid

C20H32O5 — CID 70475469

IUPAC(2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid
SMILESC/C=C/O[C@@]1(C(O)=CCCCCCC)[C@H](C(=O)O)C[C@@H]2CCC[C@]21O
InChIInChI=1S/C20H32O5/c1-3-5-6-7-8-11-17(21)20(25-13-4-2)16(18(22)23)14-15-10-9-12-19(15,20)24/h4,11,13,15-16,21,24H,3,5-10,12,14H2,1-2H3,(H,22,23)/b13-4+,17-11?/t15-,16-,19-,20+/m0/s1
InChIKeyJNVSIRSGQWTUSV-NJYRZWNMSA-N
MW352.47 g/mol
LogP4.32
Rot. Bonds9

About (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid

(2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid (PubChem CID 70475469) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid
PubChem CID70475469
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid
SMILESC/C=C/O[C@@]1(C(O)=CCCCCCC)[C@H](C(=O)O)C[C@@H]2CCC[C@]21O
InChIInChI=1S/C20H32O5/c1-3-5-6-7-8-11-17(21)20(25-13-4-2)16(18(22)23)14-15-10-9-12-19(15,20)24/h4,11,13,15-16,21,24H,3,5-10,12,14H2,1-2H3,(H,22,23)/b13-4+,17-11?/t15-,16-,19-,20+/m0/s1
InChIKeyJNVSIRSGQWTUSV-NJYRZWNMSA-N
XLogP4.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid?
The IUPAC name of (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid (CID 70475469) is (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid.
What is the SMILES notation for (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid?
The canonical SMILES for (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid is C/C=C/O[C@@]1(C(O)=CCCCCCC)[C@H](C(=O)O)C[C@@H]2CCC[C@]21O.
What is the InChIKey of (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid?
The InChIKey is JNVSIRSGQWTUSV-NJYRZWNMSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-5-6-7-8-11-17(21)20(25-13-4-2)16(18(22)23)14-15-10-9-12-19(15,20)24/h4,11,13,15-16,21,24H,3,5-10,12,14H2,1-2H3,(H,22,23)/b13-4+,17-11?/t15-,16-,19-,20+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid?
(2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3a-hydroxy-3-(1-hydroxyoct-1-enyl)-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylic acid is sourced from PubChem (CID 70475469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).