[9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate

C37H40O6 — CID 162917658

IUPAC[9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCc1c2c(c(OC)c3oc(Cc4c5c(c(OC)c6occ(C)c46)C=CCC5C)c(C)c13)C=CCC2C
InChIInChI=1S/C37H40O6/c1-9-19(2)37(38)42-18-27-30-21(4)13-11-15-25(30)34(40-8)36-32(27)23(6)28(43-36)16-26-29-20(3)12-10-14-24(29)33(39-7)35-31(26)22(5)17-41-35/h9-11,14-15,17,20-21H,12-13,16,18H2,1-8H3
InChIKeySJUHUQMDHOUVFT-UHFFFAOYSA-N
MW580.72 g/mol
LogP9.45
Rot. Bonds7

About [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate

[9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate (PubChem CID 162917658) has the molecular formula C37H40O6 and a molecular weight of 580.72 g/mol. Its IUPAC name is [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name[9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate
PubChem CID162917658
Molecular FormulaC37H40O6
Molecular Weight580.72 g/mol
Exact Mass580.28
IUPAC Name[9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCc1c2c(c(OC)c3oc(Cc4c5c(c(OC)c6occ(C)c46)C=CCC5C)c(C)c13)C=CCC2C
InChIInChI=1S/C37H40O6/c1-9-19(2)37(38)42-18-27-30-21(4)13-11-15-25(30)34(40-8)36-32(27)23(6)28(43-36)16-26-29-20(3)12-10-14-24(29)33(39-7)35-31(26)22(5)17-41-35/h9-11,14-15,17,20-21H,12-13,16,18H2,1-8H3
InChIKeySJUHUQMDHOUVFT-UHFFFAOYSA-N
XLogP9.45
TPSA71.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Ocophyllals A
CID 44470605
Ocophyllals B
CID 44470606
Sanaganone
CID 2802240
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 24854180
Naphtho(2,3-b)furan-4-methanol, 9-methoxy-3,5-dimethyl-
CID 11230604
egonol-9(Z),12(Z)linoleate
CID 56598866
7-Demethoxyegonol-9(Z),12(Z)Linoleate
CID 56600472
7-Demethoxyegonol Oleate
CID 56600473
Angulifolide
CID 16099572
(4-Formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl)methyl acetate
CID 23757119
4-(7-methoxybenzofuran-2-yl)-7-methyl-6-(2-oxopropoxy)-2H-chromen-2-one
CID 7295594
1,6-Bis(5-acetyl-4-ethoxy-7-methoxybenzofuran-6-yloxy)hexane
CID 11585075

Frequently Asked Questions

What is the IUPAC name of [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate?
The IUPAC name of [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate (CID 162917658) is [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate.
What is the SMILES notation for [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate?
The canonical SMILES for [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCc1c2c(c(OC)c3oc(Cc4c5c(c(OC)c6occ(C)c46)C=CCC5C)c(C)c13)C=CCC2C.
What is the InChIKey of [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate?
The InChIKey is SJUHUQMDHOUVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O6/c1-9-19(2)37(38)42-18-27-30-21(4)13-11-15-25(30)34(40-8)36-32(27)23(6)28(43-36)16-26-29-20(3)12-10-14-24(29)33(39-7)35-31(26)22(5)17-41-35/h9-11,14-15,17,20-21H,12-13,16,18H2,1-8H3.
What are the key properties of [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate?
[9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate has a molecular weight of 580.72 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methoxy-2-[(9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 162917658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).