(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one

C25H26O6 — CID 11015353

IUPAC(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one
SMILESCOc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2Cc2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H26O6/c1-28-20-12-17(13-21(29-2)24(20)30-3)23(26)22-18(14-31-25(22)27)11-16-9-6-8-15-7-4-5-10-19(15)16/h4-10,12-13,18,22-23,26H,11,14H2,1-3H3/t18-,22-,23-/m1/s1
InChIKeyNUXLKRISYXPHGW-SXSPYAJSSA-N
MW422.48 g/mol
LogP3.93
Rot. Bonds7

About (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one

(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one (PubChem CID 11015353) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one
PubChem CID11015353
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one
SMILESCOc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2Cc2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H26O6/c1-28-20-12-17(13-21(29-2)24(20)30-3)23(26)22-18(14-31-25(22)27)11-16-9-6-8-15-7-4-5-10-19(15)16/h4-10,12-13,18,22-23,26H,11,14H2,1-3H3/t18-,22-,23-/m1/s1
InChIKeyNUXLKRISYXPHGW-SXSPYAJSSA-N
XLogP3.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one?
The IUPAC name of (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one (CID 11015353) is (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one?
The canonical SMILES for (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one is COc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2Cc2cccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one?
The InChIKey is NUXLKRISYXPHGW-SXSPYAJSSA-N. The full InChI is InChI=1S/C25H26O6/c1-28-20-12-17(13-21(29-2)24(20)30-3)23(26)22-18(14-31-25(22)27)11-16-9-6-8-15-7-4-5-10-19(15)16/h4-10,12-13,18,22-23,26H,11,14H2,1-3H3/t18-,22-,23-/m1/s1.
What are the key properties of (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one?
(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one has a molecular weight of 422.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one is sourced from PubChem (CID 11015353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).