(3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol

C16H20O4 — CID 162284243

IUPAC(3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol
SMILESC=C(C=Cc1ccccc1)CC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O4/c1-11(7-8-12-5-3-2-4-6-12)9-14-16(19)15(18)13(17)10-20-14/h2-8,13-19H,1,9-10H2/t13-,14?,15+,16+/m1/s1
InChIKeyGWZBBEMKDGZBRP-PLZVMKCUSA-N
MW276.33 g/mol
LogP1.13
Rot. Bonds4

About (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol

(3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol (PubChem CID 162284243) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol
PubChem CID162284243
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol
SMILESC=C(C=Cc1ccccc1)CC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O4/c1-11(7-8-12-5-3-2-4-6-12)9-14-16(19)15(18)13(17)10-20-14/h2-8,13-19H,1,9-10H2/t13-,14?,15+,16+/m1/s1
InChIKeyGWZBBEMKDGZBRP-PLZVMKCUSA-N
XLogP1.13
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-2-(2-phenylethenyl)oxane-3,4,5-triol
CID 139734184
3-methylidenehexa-1,5-dienylbenzene
CID 91462771
N-(4-phenylbuta-1,3-dien-2-yl)hydroxylamine
CID 5080488
[(E)-5,5,5-trifluoro-3-methylidenepent-1-enyl]benzene
CID 102489190
(3R,4S,5R)-2-(2-hydroxy-4-phenylbutyl)oxane-3,4,5-triol
CID 66823010
(2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162997267
3-methylidenehepta-1,5-dienylbenzene
CID 90998971
2-(trityloxymethyl)oxane-3,4,5-triol
CID 73104798
N,N-bis(oxiran-2-ylmethyl)-3-phenylprop-2-enamide
CID 154477095
N-(oxiran-2-ylmethyl)-3-phenylprop-2-enamide
CID 131846680
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 129131488

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol (CID 162284243) is (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol is C=C(C=Cc1ccccc1)CC1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol?
The InChIKey is GWZBBEMKDGZBRP-PLZVMKCUSA-N. The full InChI is InChI=1S/C16H20O4/c1-11(7-8-12-5-3-2-4-6-12)9-14-16(19)15(18)13(17)10-20-14/h2-8,13-19H,1,9-10H2/t13-,14?,15+,16+/m1/s1.
What are the key properties of (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol?
(3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol has a molecular weight of 276.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(2-methylidene-4-phenylbut-3-enyl)oxane-3,4,5-triol is sourced from PubChem (CID 162284243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).