CID 70691340

C21H30O7 — CID 70691340

IUPAC—
SMILESC[C@H]1C[C@@H]2O[C@@H](CO)C[C@@H]2O[C@]12CC[C@@]1(CC=C[C@H](/C=C/CCC(=O)O)O1)O2
InChIInChI=1S/C21H30O7/c1-14-11-17-18(12-16(13-22)25-17)27-21(14)10-9-20(28-21)8-4-6-15(26-20)5-2-3-7-19(23)24/h2,4-6,14-18,22H,3,7-13H2,1H3,(H,23,24)/b5-2+/t14-,15-,16+,17-,18-,20+,21-/m0/s1
InChIKeyNRPAJSHSQQDCGG-FUUOTMETSA-N
MW394.46 g/mol
LogP2.53
Rot. Bonds5

About CID 70691340

CID 70691340 (PubChem CID 70691340) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol.

Molecular Properties

Compound NameCID 70691340
PubChem CID70691340
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name—
SMILESC[C@H]1C[C@@H]2O[C@@H](CO)C[C@@H]2O[C@]12CC[C@@]1(CC=C[C@H](/C=C/CCC(=O)O)O1)O2
InChIInChI=1S/C21H30O7/c1-14-11-17-18(12-16(13-22)25-17)27-21(14)10-9-20(28-21)8-4-6-15(26-20)5-2-3-7-19(23)24/h2,4-6,14-18,22H,3,7-13H2,1H3,(H,23,24)/b5-2+/t14-,15-,16+,17-,18-,20+,21-/m0/s1
InChIKeyNRPAJSHSQQDCGG-FUUOTMETSA-N
XLogP2.53
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 CID 70691340?
The IUPAC name of CID 70691340 (CID 70691340) is not available.
What is the SMILES notation for CID 70691340?
The canonical SMILES for CID 70691340 is C[C@H]1C[C@@H]2O[C@@H](CO)C[C@@H]2O[C@]12CC[C@@]1(CC=C[C@H](/C=C/CCC(=O)O)O1)O2.
What is the InChIKey of CID 70691340?
The InChIKey is NRPAJSHSQQDCGG-FUUOTMETSA-N. The full InChI is InChI=1S/C21H30O7/c1-14-11-17-18(12-16(13-22)25-17)27-21(14)10-9-20(28-21)8-4-6-15(26-20)5-2-3-7-19(23)24/h2,4-6,14-18,22H,3,7-13H2,1H3,(H,23,24)/b5-2+/t14-,15-,16+,17-,18-,20+,21-/m0/s1.
What are the key properties of CID 70691340?
CID 70691340 has a molecular weight of 394.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70691340 is sourced from PubChem (CID 70691340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).