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

C28H30O6S2 — CID 11049687

IUPAC(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one
SMILESCOc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2C2(c3ccc4ccccc4c3)SCCCS2)cc(OC)c1OC
InChIInChI=1S/C28H30O6S2/c1-31-22-14-19(15-23(32-2)26(22)33-3)25(29)24-21(16-34-27(24)30)28(35-11-6-12-36-28)20-10-9-17-7-4-5-8-18(17)13-20/h4-5,7-10,13-15,21,24-25,29H,6,11-12,16H2,1-3H3/t21-,24-,25-/m1/s1
InChIKeyBQSNXACHPVEBPX-NQHRYMMQSA-N
MW526.68 g/mol
LogP5.41
Rot. Bonds7

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

(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one (PubChem CID 11049687) has the molecular formula C28H30O6S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one
PubChem CID11049687
Molecular FormulaC28H30O6S2
Molecular Weight526.68 g/mol
Exact Mass526.15
IUPAC Name(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one
SMILESCOc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2C2(c3ccc4ccccc4c3)SCCCS2)cc(OC)c1OC
InChIInChI=1S/C28H30O6S2/c1-31-22-14-19(15-23(32-2)26(22)33-3)25(29)24-21(16-34-27(24)30)28(35-11-6-12-36-28)20-10-9-17-7-4-5-8-18(17)13-20/h4-5,7-10,13-15,21,24-25,29H,6,11-12,16H2,1-3H3/t21-,24-,25-/m1/s1
InChIKeyBQSNXACHPVEBPX-NQHRYMMQSA-N
XLogP5.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one
CID 11015353
(3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one
CID 3010639
4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one
CID 71390019
(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one
CID 11060025
(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 101250001
(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163025689
(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 122205764
(3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 10917283
methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate
CID 177490164
cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
(4-methoxynaphthalen-2-yl)-phenylmethanol
CID 72942487
(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one
CID 45268130

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one?
The IUPAC name of (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one (CID 11049687) is (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one.
What is the SMILES notation for (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one?
The canonical SMILES for (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one is COc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2C2(c3ccc4ccccc4c3)SCCCS2)cc(OC)c1OC.
What is the InChIKey of (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one?
The InChIKey is BQSNXACHPVEBPX-NQHRYMMQSA-N. The full InChI is InChI=1S/C28H30O6S2/c1-31-22-14-19(15-23(32-2)26(22)33-3)25(29)24-21(16-34-27(24)30)28(35-11-6-12-36-28)20-10-9-17-7-4-5-8-18(17)13-20/h4-5,7-10,13-15,21,24-25,29H,6,11-12,16H2,1-3H3/t21-,24-,25-/m1/s1.
What are the key properties of (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one?
(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one has a molecular weight of 526.68 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one is sourced from PubChem (CID 11049687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).