(2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol

C16H28O3 — CID 70642750

IUPAC(2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESC=C[C@@H](O)C[C@H]1OC(C)(C)O[C@@H]1CC1CCCCC1
InChIInChI=1S/C16H28O3/c1-4-13(17)11-15-14(18-16(2,3)19-15)10-12-8-6-5-7-9-12/h4,12-15,17H,1,5-11H2,2-3H3/t13-,14-,15-/m1/s1
InChIKeyXNJBOTAYCXNXPQ-RBSFLKMASA-N
MW268.40 g/mol
LogP3.41
Rot. Bonds5

About (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol

(2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol (PubChem CID 70642750) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
PubChem CID70642750
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESC=C[C@@H](O)C[C@H]1OC(C)(C)O[C@@H]1CC1CCCCC1
InChIInChI=1S/C16H28O3/c1-4-13(17)11-15-14(18-16(2,3)19-15)10-12-8-6-5-7-9-12/h4,12-15,17H,1,5-11H2,2-3H3/t13-,14-,15-/m1/s1
InChIKeyXNJBOTAYCXNXPQ-RBSFLKMASA-N
XLogP3.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The IUPAC name of (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol (CID 70642750) is (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol.
What is the SMILES notation for (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The canonical SMILES for (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol is C=C[C@@H](O)C[C@H]1OC(C)(C)O[C@@H]1CC1CCCCC1.
What is the InChIKey of (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The InChIKey is XNJBOTAYCXNXPQ-RBSFLKMASA-N. The full InChI is InChI=1S/C16H28O3/c1-4-13(17)11-15-14(18-16(2,3)19-15)10-12-8-6-5-7-9-12/h4,12-15,17H,1,5-11H2,2-3H3/t13-,14-,15-/m1/s1.
What are the key properties of (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
(2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol has a molecular weight of 268.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol is sourced from PubChem (CID 70642750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).