(1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol

C23H42O4 — CID 42603925

IUPAC(1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol
SMILESCCCCCC/C=C\CCCCCCCC(O)C[C@]1(O)C=C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)17-16-21(25)22(26)19-23/h7-8,16-17,20-22,24-27H,2-6,9-15,18-19H2,1H3/b8-7-/t20?,21-,22+,23-/m1/s1
InChIKeyGPQHXYCUPVMFQJ-DBJIEAMRSA-N
MW382.59 g/mol
LogP4.41
Rot. Bonds15

About (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol

(1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol (PubChem CID 42603925) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol
PubChem CID42603925
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol
SMILESCCCCCC/C=C\CCCCCCCC(O)C[C@]1(O)C=C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)17-16-21(25)22(26)19-23/h7-8,16-17,20-22,24-27H,2-6,9-15,18-19H2,1H3/b8-7-/t20?,21-,22+,23-/m1/s1
InChIKeyGPQHXYCUPVMFQJ-DBJIEAMRSA-N
XLogP4.41
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol (CID 42603925) is (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol is CCCCCC/C=C\CCCCCCCC(O)C[C@]1(O)C=C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol?
The InChIKey is GPQHXYCUPVMFQJ-DBJIEAMRSA-N. The full InChI is InChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)17-16-21(25)22(26)19-23/h7-8,16-17,20-22,24-27H,2-6,9-15,18-19H2,1H3/b8-7-/t20?,21-,22+,23-/m1/s1.
What are the key properties of (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol?
(1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol has a molecular weight of 382.59 g/mol, XLogP of 4.41, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[(Z)-2-hydroxyheptadec-10-enyl]cyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 42603925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).