(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol

C17H32O4 — CID 134844232

IUPAC(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
SMILESC=C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CO)[C@@H]1C
InChIInChI=1S/C17H32O4/c1-8-10(2)15-13(5)16(21-17(6,7)20-15)12(4)14(19)11(3)9-18/h8,10-16,18-19H,1,9H2,2-7H3/t10-,11-,12-,13+,14-,15-,16-/m0/s1
InChIKeyUJRNFYNGCMCSJX-XXXYLRJTSA-N
MW300.44 g/mol
LogP2.59
Rot. Bonds6

About (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol

(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol (PubChem CID 134844232) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
PubChem CID134844232
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
SMILESC=C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CO)[C@@H]1C
InChIInChI=1S/C17H32O4/c1-8-10(2)15-13(5)16(21-17(6,7)20-15)12(4)14(19)11(3)9-18/h8,10-16,18-19H,1,9H2,2-7H3/t10-,11-,12-,13+,14-,15-,16-/m0/s1
InChIKeyUJRNFYNGCMCSJX-XXXYLRJTSA-N
XLogP2.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.59
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 (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol?
The IUPAC name of (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol (CID 134844232) is (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol.
What is the SMILES notation for (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol?
The canonical SMILES for (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol is C=C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CO)[C@@H]1C.
What is the InChIKey of (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol?
The InChIKey is UJRNFYNGCMCSJX-XXXYLRJTSA-N. The full InChI is InChI=1S/C17H32O4/c1-8-10(2)15-13(5)16(21-17(6,7)20-15)12(4)14(19)11(3)9-18/h8,10-16,18-19H,1,9H2,2-7H3/t10-,11-,12-,13+,14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol?
(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol has a molecular weight of 300.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol is sourced from PubChem (CID 134844232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).