(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

C19H18O7 — CID 162994857

IUPAC(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
SMILESCOc1cc([C@H]2OC(=O)[C@H]3[C@@H]2CO[C@@H]3c2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C19H18O7/c1-24-15-7-10(3-5-13(15)21)17-11-8-25-18(16(11)19(23)26-17)9-2-4-12(20)14(22)6-9/h2-7,11,16-18,20-22H,8H2,1H3/t11-,16-,17+,18+/m0/s1
InChIKeyOMXJYLMRFQOOKU-ZUHTVMMCSA-N
MW358.35 g/mol
LogP2.41
Rot. Bonds3

About (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one (PubChem CID 162994857) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one.

Molecular Properties

Compound Name(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
PubChem CID162994857
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
SMILESCOc1cc([C@H]2OC(=O)[C@H]3[C@@H]2CO[C@@H]3c2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C19H18O7/c1-24-15-7-10(3-5-13(15)21)17-11-8-25-18(16(11)19(23)26-17)9-2-4-12(20)14(22)6-9/h2-7,11,16-18,20-22H,8H2,1H3/t11-,16-,17+,18+/m0/s1
InChIKeyOMXJYLMRFQOOKU-ZUHTVMMCSA-N
XLogP2.41
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one with MolForge

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Related Compounds

(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
(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
4-[3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2-methoxyphenol
CID 162838904
4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl)-2-methoxyphenol
CID 19009448
2-methoxy-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 929005
2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 98095301
2-methoxy-4-[(1S,2S,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 6977961
[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate
CID 162817191
(3R,3aR,4S,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 11749148
4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
CID 70695728

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The IUPAC name of (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one (CID 162994857) is (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one.
What is the SMILES notation for (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The canonical SMILES for (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one is COc1cc([C@H]2OC(=O)[C@H]3[C@@H]2CO[C@@H]3c2ccc(O)c(O)c2)ccc1O.
What is the InChIKey of (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The InChIKey is OMXJYLMRFQOOKU-ZUHTVMMCSA-N. The full InChI is InChI=1S/C19H18O7/c1-24-15-7-10(3-5-13(15)21)17-11-8-25-18(16(11)19(23)26-17)9-2-4-12(20)14(22)6-9/h2-7,11,16-18,20-22H,8H2,1H3/t11-,16-,17+,18+/m0/s1.
What are the key properties of (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one has a molecular weight of 358.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one is sourced from PubChem (CID 162994857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).