(1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol

C26H34O10 — CID 11755912

IUPAC(1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol
SMILESCOc1cc([C@H]2OC(O)C[C@H]3[C@@H]2CC(O)O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C26H34O10/c1-29-17-7-13(8-18(30-2)25(17)33-5)23-15-11-22(28)36-24(16(15)12-21(27)35-23)14-9-19(31-3)26(34-6)20(10-14)32-4/h7-10,15-16,21-24,27-28H,11-12H2,1-6H3/t15-,16-,21?,22?,23+,24+/m0/s1
InChIKeyJJCULEVCPBVWJE-VSRONTLPSA-N
MW506.55 g/mol
LogP3.23
Rot. Bonds8

About (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol

(1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol (PubChem CID 11755912) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol.

Molecular Properties

Compound Name(1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol
PubChem CID11755912
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name(1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol
SMILESCOc1cc([C@H]2OC(O)C[C@H]3[C@@H]2CC(O)O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C26H34O10/c1-29-17-7-13(8-18(30-2)25(17)33-5)23-15-11-22(28)36-24(16(15)12-21(27)35-23)14-9-19(31-3)26(34-6)20(10-14)32-4/h7-10,15-16,21-24,27-28H,11-12H2,1-6H3/t15-,16-,21?,22?,23+,24+/m0/s1
InChIKeyJJCULEVCPBVWJE-VSRONTLPSA-N
XLogP3.23
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol with MolForge

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Related Compounds

(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 10049223
4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 44555396
(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162983447
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 14134109
(1S,4R)-4-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-ol
CID 122393732
(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 134715183
(3S,3aS,6R,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 163081076
(2S,3S,4R,5R)-2-(3,4-dimethoxy-5-methylphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane
CID 86576126
2,3-dimethoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenol
CID 11794734
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162974606

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol?
The IUPAC name of (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol (CID 11755912) is (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol.
What is the SMILES notation for (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol?
The canonical SMILES for (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol is COc1cc([C@H]2OC(O)C[C@H]3[C@@H]2CC(O)O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol?
The InChIKey is JJCULEVCPBVWJE-VSRONTLPSA-N. The full InChI is InChI=1S/C26H34O10/c1-29-17-7-13(8-18(30-2)25(17)33-5)23-15-11-22(28)36-24(16(15)12-21(27)35-23)14-9-19(31-3)26(34-6)20(10-14)32-4/h7-10,15-16,21-24,27-28H,11-12H2,1-6H3/t15-,16-,21?,22?,23+,24+/m0/s1.
What are the key properties of (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol?
(1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol has a molecular weight of 506.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol is sourced from PubChem (CID 11755912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).