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

C25H24O7 — CID 3010639

IUPAC(3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one
SMILESCOc1cc(C(O)[C@@H]2C(=O)OC[C@H]2C(=O)c2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H24O7/c1-29-19-11-15(12-20(30-2)24(19)31-3)22(26)21-18(13-32-25(21)28)23(27)17-10-6-8-14-7-4-5-9-16(14)17/h4-12,18,21-22,26H,13H2,1-3H3/t18-,21-,22?/m1/s1
InChIKeyLGOKFFMHRVCNOX-QOCBGMSTSA-N
MW436.46 g/mol
LogP3.57
Rot. Bonds7

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

(3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one (PubChem CID 3010639) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one
PubChem CID3010639
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name(3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one
SMILESCOc1cc(C(O)[C@@H]2C(=O)OC[C@H]2C(=O)c2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H24O7/c1-29-19-11-15(12-20(30-2)24(19)31-3)22(26)21-18(13-32-25(21)28)23(27)17-10-6-8-14-7-4-5-9-16(14)17/h4-12,18,21-22,26H,13H2,1-3H3/t18-,21-,22?/m1/s1
InChIKeyLGOKFFMHRVCNOX-QOCBGMSTSA-N
XLogP3.57
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one?
The IUPAC name of (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one (CID 3010639) is (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one.
What is the SMILES notation for (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one?
The canonical SMILES for (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one is COc1cc(C(O)[C@@H]2C(=O)OC[C@H]2C(=O)c2cccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one?
The InChIKey is LGOKFFMHRVCNOX-QOCBGMSTSA-N. The full InChI is InChI=1S/C25H24O7/c1-29-19-11-15(12-20(30-2)24(19)31-3)22(26)21-18(13-32-25(21)28)23(27)17-10-6-8-14-7-4-5-9-16(14)17/h4-12,18,21-22,26H,13H2,1-3H3/t18-,21-,22?/m1/s1.
What are the key properties of (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one?
(3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one has a molecular weight of 436.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one is sourced from PubChem (CID 3010639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).