(3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol

C25H24O6 — CID 162843990

IUPAC(3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol
SMILESCOc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2O)CCc2cc(O)ccc2-4)ccc1O
InChIInChI=1S/C25H24O6/c1-29-20-10-14(4-8-19(20)27)18-12-31-22-11-21(30-2)23-16-7-5-15(26)9-13(16)3-6-17(23)24(22)25(18)28/h4-5,7-11,18,25-28H,3,6,12H2,1-2H3/t18-,25-/m0/s1
InChIKeyDARDHUFDRYDZMZ-BVZFJXPGSA-N
MW420.46 g/mol
LogP4.09
Rot. Bonds3

About (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol

(3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol (PubChem CID 162843990) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol.

Molecular Properties

Compound Name(3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol
PubChem CID162843990
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name(3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol
SMILESCOc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2O)CCc2cc(O)ccc2-4)ccc1O
InChIInChI=1S/C25H24O6/c1-29-20-10-14(4-8-19(20)27)18-12-31-22-11-21(30-2)23-16-7-5-15(26)9-13(16)3-6-17(23)24(22)25(18)28/h4-5,7-11,18,25-28H,3,6,12H2,1-2H3/t18-,25-/m0/s1
InChIKeyDARDHUFDRYDZMZ-BVZFJXPGSA-N
XLogP4.09
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol?
The IUPAC name of (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol (CID 162843990) is (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol.
What is the SMILES notation for (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol?
The canonical SMILES for (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol is COc1cc([C@@H]2COc3cc(OC)c4c(c3[C@H]2O)CCc2cc(O)ccc2-4)ccc1O.
What is the InChIKey of (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol?
The InChIKey is DARDHUFDRYDZMZ-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H24O6/c1-29-20-10-14(4-8-19(20)27)18-12-31-22-11-21(30-2)23-16-7-5-15(26)9-13(16)3-6-17(23)24(22)25(18)28/h4-5,7-11,18,25-28H,3,6,12H2,1-2H3/t18-,25-/m0/s1.
What are the key properties of (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol?
(3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol has a molecular weight of 420.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,8-diol is sourced from PubChem (CID 162843990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).