(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one

C30H32O5 — CID 10624274

IUPAC(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
SMILESC=CC[C@H]1C(=O)[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChIInChI=1S/C30H32O5/c1-2-12-26-28(31)30(34-21-25-17-10-5-11-18-25)29(33-20-24-15-8-4-9-16-24)27(35-26)22-32-19-23-13-6-3-7-14-23/h2-11,13-18,26-27,29-30H,1,12,19-22H2/t26-,27+,29+,30+/m0/s1
InChIKeyJJOOLDPCJMXIJA-UGWFNHDDSA-N
MW472.60 g/mol
LogP5.10
Rot. Bonds12

About (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one

(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one (PubChem CID 10624274) has the molecular formula C30H32O5 and a molecular weight of 472.60 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one.

Molecular Properties

Compound Name(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
PubChem CID10624274
Molecular FormulaC30H32O5
Molecular Weight472.60 g/mol
Exact Mass472.22
IUPAC Name(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
SMILESC=CC[C@H]1C(=O)[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChIInChI=1S/C30H32O5/c1-2-12-26-28(31)30(34-21-25-17-10-5-11-18-25)29(33-20-24-15-8-4-9-16-24)27(35-26)22-32-19-23-13-6-3-7-14-23/h2-11,13-18,26-27,29-30H,1,12,19-22H2/t26-,27+,29+,30+/m0/s1
InChIKeyJJOOLDPCJMXIJA-UGWFNHDDSA-N
XLogP5.10
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity618

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one?
The IUPAC name of (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one (CID 10624274) is (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one.
What is the SMILES notation for (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one?
The canonical SMILES for (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one is C=CC[C@H]1C(=O)[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4.
What is the InChIKey of (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one?
The InChIKey is JJOOLDPCJMXIJA-UGWFNHDDSA-N. The full InChI is InChI=1S/C30H32O5/c1-2-12-26-28(31)30(34-21-25-17-10-5-11-18-25)29(33-20-24-15-8-4-9-16-24)27(35-26)22-32-19-23-13-6-3-7-14-23/h2-11,13-18,26-27,29-30H,1,12,19-22H2/t26-,27+,29+,30+/m0/s1.
What are the key properties of (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one?
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one has a molecular weight of 472.60 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one is sourced from PubChem (CID 10624274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).