2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol

C27H36O7 — CID 123633205

IUPAC2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol
SMILESCOC1=CC(COC2=C(OC)CC3C(=C2)OC(CO)C2=C3CCC(C(C)CO)=C2)CC(OC)=C1
InChIInChI=1S/C27H36O7/c1-16(13-28)18-5-6-21-22(9-18)27(14-29)34-24-12-26(25(32-4)11-23(21)24)33-15-17-7-19(30-2)10-20(8-17)31-3/h7,9-10,12,16-17,23,27-29H,5-6,8,11,13-15H2,1-4H3
InChIKeyMBNVXSBOLIMFTQ-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.88
Rot. Bonds9

About 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol

2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol (PubChem CID 123633205) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol.

Molecular Properties

Compound Name2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol
PubChem CID123633205
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol
SMILESCOC1=CC(COC2=C(OC)CC3C(=C2)OC(CO)C2=C3CCC(C(C)CO)=C2)CC(OC)=C1
InChIInChI=1S/C27H36O7/c1-16(13-28)18-5-6-21-22(9-18)27(14-29)34-24-12-26(25(32-4)11-23(21)24)33-15-17-7-19(30-2)10-20(8-17)31-3/h7,9-10,12,16-17,23,27-29H,5-6,8,11,13-15H2,1-4H3
InChIKeyMBNVXSBOLIMFTQ-UHFFFAOYSA-N
XLogP3.88
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol with MolForge

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Related Compounds

(3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol
CID 10649694
3,4-Dihydro-2-methyl-2-(4,8,12-trimethyltridecyl)-6-chromanol
CID 129848399
2-(9-Hydroxynonyl)-5,6-dimethoxy-3-methylcyclohexa-1,5-diene-1,4-diol
CID 134842777
(1R,4R,5R)-3,4-bis(2,3-dihydro-1,4-dioxin-5-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 139052568
3-(3,7-Dimethylnonyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
CID 59229331
3-(3,7-Dimethyldecyl)-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
CID 59229433
(2S,3R)-2-(2-methoxy-5-methyldec-1-enyl)oxan-3-ol
CID 67672084
(2R,4R,6S)-2-[5-[(4-cyclopentyloxycyclohexa-2,4-dien-1-yl)methyl]-4-methylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxan-4-ol
CID 68204012
[2-[(1E,5E)-4-[2-[(1S)-4-[(Z)-hept-5-en-2-yl]cyclohex-3-en-1-yl]-2-hydroxyethoxy]hepta-1,5-dienyl]cyclohexa-1,3-dien-1-yl]methanediol
CID 70251929
5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol
CID 70843942
3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol
CID 70999997
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol
CID 71085361

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol?
The IUPAC name of 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol (CID 123633205) is 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol.
What is the SMILES notation for 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol?
The canonical SMILES for 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol is COC1=CC(COC2=C(OC)CC3C(=C2)OC(CO)C2=C3CCC(C(C)CO)=C2)CC(OC)=C1.
What is the InChIKey of 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol?
The InChIKey is MBNVXSBOLIMFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O7/c1-16(13-28)18-5-6-21-22(9-18)27(14-29)34-24-12-26(25(32-4)11-23(21)24)33-15-17-7-19(30-2)10-20(8-17)31-3/h7,9-10,12,16-17,23,27-29H,5-6,8,11,13-15H2,1-4H3.
What are the key properties of 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol?
2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol has a molecular weight of 472.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethoxycyclohexa-2,4-dien-1-yl)methoxy]-6-(hydroxymethyl)-2-methoxy-6,9,10,10b-tetrahydro-1H-benzo[c]chromen-8-yl]propan-1-ol is sourced from PubChem (CID 123633205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).