(3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol

C19H26O3 — CID 58560670

IUPAC(3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol
SMILESC=C[C@@H](O)C#CC#C[C@H]1OC(C)(C)O[C@@H]1CC1CC1CCC
InChIInChI=1S/C19H26O3/c1-5-9-14-12-15(14)13-18-17(21-19(3,4)22-18)11-8-7-10-16(20)6-2/h6,14-18,20H,2,5,9,12-13H2,1,3-4H3/t14?,15?,16-,17-,18-/m1/s1
InChIKeyRKOZHKXALXXBTE-NHHFINERSA-N
MW302.41 g/mol
LogP2.89
Rot. Bonds5

About (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol

(3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol (PubChem CID 58560670) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol
PubChem CID58560670
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol
SMILESC=C[C@@H](O)C#CC#C[C@H]1OC(C)(C)O[C@@H]1CC1CC1CCC
InChIInChI=1S/C19H26O3/c1-5-9-14-12-15(14)13-18-17(21-19(3,4)22-18)11-8-7-10-16(20)6-2/h6,14-18,20H,2,5,9,12-13H2,1,3-4H3/t14?,15?,16-,17-,18-/m1/s1
InChIKeyRKOZHKXALXXBTE-NHHFINERSA-N
XLogP2.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol?
The IUPAC name of (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol (CID 58560670) is (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol.
What is the SMILES notation for (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol?
The canonical SMILES for (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol is C=C[C@@H](O)C#CC#C[C@H]1OC(C)(C)O[C@@H]1CC1CC1CCC.
What is the InChIKey of (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol?
The InChIKey is RKOZHKXALXXBTE-NHHFINERSA-N. The full InChI is InChI=1S/C19H26O3/c1-5-9-14-12-15(14)13-18-17(21-19(3,4)22-18)11-8-7-10-16(20)6-2/h6,14-18,20H,2,5,9,12-13H2,1,3-4H3/t14?,15?,16-,17-,18-/m1/s1.
What are the key properties of (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol?
(3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol has a molecular weight of 302.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(4R,5R)-2,2-dimethyl-5-[(2-propylcyclopropyl)methyl]-1,3-dioxolan-4-yl]hept-1-en-4,6-diyn-3-ol is sourced from PubChem (CID 58560670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).