(6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol

C33H30O8 — CID 163045764

IUPAC(6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol
SMILESCOc1ccc2c(c1)OC[C@H]1Oc3cc(O)ccc3[C@H](c3cc([C@@H]4COc5cc(O)ccc5C4)ccc3OC)[C@@]21O
InChIInChI=1S/C33H30O8/c1-37-23-7-9-26-30(15-23)40-17-31-33(26,36)32(24-8-6-22(35)14-29(24)41-31)25-12-18(4-10-27(25)38-2)20-11-19-3-5-21(34)13-28(19)39-16-20/h3-10,12-15,20,31-32,34-36H,11,16-17H2,1-2H3/t20-,31+,32+,33+/m0/s1
InChIKeyAAYNXSSLTTZFMB-ANNNZNAPSA-N
MW554.60 g/mol
LogP5.01
Rot. Bonds4

About (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol

(6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol (PubChem CID 163045764) has the molecular formula C33H30O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol.

Molecular Properties

Compound Name(6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol
PubChem CID163045764
Molecular FormulaC33H30O8
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Name(6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol
SMILESCOc1ccc2c(c1)OC[C@H]1Oc3cc(O)ccc3[C@H](c3cc([C@@H]4COc5cc(O)ccc5C4)ccc3OC)[C@@]21O
InChIInChI=1S/C33H30O8/c1-37-23-7-9-26-30(15-23)40-17-31-33(26,36)32(24-8-6-22(35)14-29(24)41-31)25-12-18(4-10-27(25)38-2)20-11-19-3-5-21(34)13-28(19)39-16-20/h3-10,12-15,20,31-32,34-36H,11,16-17H2,1-2H3/t20-,31+,32+,33+/m0/s1
InChIKeyAAYNXSSLTTZFMB-ANNNZNAPSA-N
XLogP5.01
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol?
The IUPAC name of (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol (CID 163045764) is (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol.
What is the SMILES notation for (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol?
The canonical SMILES for (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol is COc1ccc2c(c1)OC[C@H]1Oc3cc(O)ccc3[C@H](c3cc([C@@H]4COc5cc(O)ccc5C4)ccc3OC)[C@@]21O.
What is the InChIKey of (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol?
The InChIKey is AAYNXSSLTTZFMB-ANNNZNAPSA-N. The full InChI is InChI=1S/C33H30O8/c1-37-23-7-9-26-30(15-23)40-17-31-33(26,36)32(24-8-6-22(35)14-29(24)41-31)25-12-18(4-10-27(25)38-2)20-11-19-3-5-21(34)13-28(19)39-16-20/h3-10,12-15,20,31-32,34-36H,11,16-17H2,1-2H3/t20-,31+,32+,33+/m0/s1.
What are the key properties of (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol?
(6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol has a molecular weight of 554.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,12R,12aR)-12-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3-methoxy-6a,12-dihydro-6H-chromeno[2,3-c]chromene-9,12a-diol is sourced from PubChem (CID 163045764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).