(3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol

C20H28O3 — CID 58560661

IUPAC(3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
SMILESC=C[C@@H](O)C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCC1CC1
InChIInChI=1S/C20H28O3/c1-4-17(21)11-6-5-7-12-18-19(23-20(2,3)22-18)13-9-8-10-16-14-15-16/h4,16-19,21H,1,8-10,12-15H2,2-3H3/t17-,18-,19-/m1/s1
InChIKeyZWKRPVDXEIJBFF-GUDVDZBRSA-N
MW316.44 g/mol
LogP3.42
Rot. Bonds7

About (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol

(3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol (PubChem CID 58560661) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
PubChem CID58560661
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
SMILESC=C[C@@H](O)C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCC1CC1
InChIInChI=1S/C20H28O3/c1-4-17(21)11-6-5-7-12-18-19(23-20(2,3)22-18)13-9-8-10-16-14-15-16/h4,16-19,21H,1,8-10,12-15H2,2-3H3/t17-,18-,19-/m1/s1
InChIKeyZWKRPVDXEIJBFF-GUDVDZBRSA-N
XLogP3.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The IUPAC name of (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol (CID 58560661) is (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol.
What is the SMILES notation for (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The canonical SMILES for (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol is C=C[C@@H](O)C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCC1CC1.
What is the InChIKey of (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
The InChIKey is ZWKRPVDXEIJBFF-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H28O3/c1-4-17(21)11-6-5-7-12-18-19(23-20(2,3)22-18)13-9-8-10-16-14-15-16/h4,16-19,21H,1,8-10,12-15H2,2-3H3/t17-,18-,19-/m1/s1.
What are the key properties of (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol?
(3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol has a molecular weight of 316.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol is sourced from PubChem (CID 58560661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).