4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol

C19H30O4 — CID 18646905

IUPAC4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)[C@@H]1OC(C)(C)O[C@H]1C(O)(CC=C)CC=C
InChIInChI=1S/C19H30O4/c1-7-11-18(20,12-8-2)15-16(23-17(5,6)22-15)19(21,13-9-3)14-10-4/h7-10,15-16,20-21H,1-4,11-14H2,5-6H3/t15-,16-/m1/s1
InChIKeyUWTPWHYMRHNCQY-HZPDHXFCSA-N
MW322.45 g/mol
LogP3.27
Rot. Bonds10

About 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol

4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol (PubChem CID 18646905) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol
PubChem CID18646905
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)[C@@H]1OC(C)(C)O[C@H]1C(O)(CC=C)CC=C
InChIInChI=1S/C19H30O4/c1-7-11-18(20,12-8-2)15-16(23-17(5,6)22-15)19(21,13-9-3)14-10-4/h7-10,15-16,20-21H,1-4,11-14H2,5-6H3/t15-,16-/m1/s1
InChIKeyUWTPWHYMRHNCQY-HZPDHXFCSA-N
XLogP3.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
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 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol (CID 18646905) is 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)[C@@H]1OC(C)(C)O[C@H]1C(O)(CC=C)CC=C.
What is the InChIKey of 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol?
The InChIKey is UWTPWHYMRHNCQY-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H30O4/c1-7-11-18(20,12-8-2)15-16(23-17(5,6)22-15)19(21,13-9-3)14-10-4/h7-10,15-16,20-21H,1-4,11-14H2,5-6H3/t15-,16-/m1/s1.
What are the key properties of 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol?
4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol has a molecular weight of 322.45 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 18646905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).