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

C13H24O4 — CID 59071283

IUPAC(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C13H24O4/c1-6-7-13(5,15)9(2)11-10(8-14)16-12(3,4)17-11/h6,9-11,14-15H,1,7-8H2,2-5H3/t9-,10+,11-,13+/m1/s1
InChIKeyFAJWOZXMPVEYFM-XZUYRWCXSA-N
MW244.33 g/mol
LogP1.46
Rot. Bonds5

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

(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol (PubChem CID 59071283) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
PubChem CID59071283
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C13H24O4/c1-6-7-13(5,15)9(2)11-10(8-14)16-12(3,4)17-11/h6,9-11,14-15H,1,7-8H2,2-5H3/t9-,10+,11-,13+/m1/s1
InChIKeyFAJWOZXMPVEYFM-XZUYRWCXSA-N
XLogP1.46
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.46
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 (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol?
The IUPAC name of (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol (CID 59071283) is (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol.
What is the SMILES notation for (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol?
The canonical SMILES for (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol is C=CC[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol?
The InChIKey is FAJWOZXMPVEYFM-XZUYRWCXSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-7-13(5,15)9(2)11-10(8-14)16-12(3,4)17-11/h6,9-11,14-15H,1,7-8H2,2-5H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol?
(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol has a molecular weight of 244.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol is sourced from PubChem (CID 59071283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).