1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol

C31H28O7 — CID 134144883

IUPAC1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol
SMILESCOc1cc2c(cc1O)CCc1c(-c3c(O)cc(OC)c4c3CCc3cc(O)ccc3-4)c(O)cc(OC)c1-2
InChIInChI=1S/C31H28O7/c1-36-25-12-21-16(11-22(25)33)5-8-20-29(21)27(38-3)14-24(35)31(20)30-19-7-4-15-10-17(32)6-9-18(15)28(19)26(37-2)13-23(30)34/h6,9-14,32-35H,4-5,7-8H2,1-3H3
InChIKeyACONWVRKLNAYKK-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.73
Rot. Bonds4

About 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol

1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol (PubChem CID 134144883) has the molecular formula C31H28O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol
PubChem CID134144883
Molecular FormulaC31H28O7
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Name1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol
SMILESCOc1cc2c(cc1O)CCc1c(-c3c(O)cc(OC)c4c3CCc3cc(O)ccc3-4)c(O)cc(OC)c1-2
InChIInChI=1S/C31H28O7/c1-36-25-12-21-16(11-22(25)33)5-8-20-29(21)27(38-3)14-24(35)31(20)30-19-7-4-15-10-17(32)6-9-18(15)28(19)26(37-2)13-23(30)34/h6,9-14,32-35H,4-5,7-8H2,1-3H3
InChIKeyACONWVRKLNAYKK-UHFFFAOYSA-N
XLogP5.73
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol?
The IUPAC name of 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol (CID 134144883) is 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol.
What is the SMILES notation for 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol?
The canonical SMILES for 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol is COc1cc2c(cc1O)CCc1c(-c3c(O)cc(OC)c4c3CCc3cc(O)ccc3-4)c(O)cc(OC)c1-2.
What is the InChIKey of 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol?
The InChIKey is ACONWVRKLNAYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O7/c1-36-25-12-21-16(11-22(25)33)5-8-20-29(21)27(38-3)14-24(35)31(20)30-19-7-4-15-10-17(32)6-9-18(15)28(19)26(37-2)13-23(30)34/h6,9-14,32-35H,4-5,7-8H2,1-3H3.
What are the key properties of 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol?
1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol has a molecular weight of 512.56 g/mol, XLogP of 5.73, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4,6-dimethoxy-9,10-dihydrophenanthrene-2,7-diol is sourced from PubChem (CID 134144883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).