9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione

C40H50O8 — CID 162853559

IUPAC9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
SMILESCC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5C=C6C(=O)C(O)=C(C(C)C)C6(C)CCC5(C)CC(O)C4=O)C(=O)C(O)CC3(C)CCC21C
InChIInChI=1S/C40H50O8/c1-19(2)29-35(47)33(45)25-15-23-21(31(43)27(41)17-37(23,5)11-13-39(25,29)7)9-10-22-24-16-26-34(46)36(48)30(20(3)4)40(26,8)14-12-38(24,6)18-28(42)32(22)44/h15-16,19-20,27-28,41-42,47-48H,9-14,17-18H2,1-8H3
InChIKeyNETLEACGIWNKDI-UHFFFAOYSA-N
MW658.83 g/mol
LogP6.59
Rot. Bonds5

About 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione

9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione (PubChem CID 162853559) has the molecular formula C40H50O8 and a molecular weight of 658.83 g/mol. Its IUPAC name is 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione.

Molecular Properties

Compound Name9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
PubChem CID162853559
Molecular FormulaC40H50O8
Molecular Weight658.83 g/mol
Exact Mass658.35
IUPAC Name9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
SMILESCC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5C=C6C(=O)C(O)=C(C(C)C)C6(C)CCC5(C)CC(O)C4=O)C(=O)C(O)CC3(C)CCC21C
InChIInChI=1S/C40H50O8/c1-19(2)29-35(47)33(45)25-15-23-21(31(43)27(41)17-37(23,5)11-13-39(25,29)7)9-10-22-24-16-26-34(46)36(48)30(20(3)4)40(26,8)14-12-38(24,6)18-28(42)32(22)44/h15-16,19-20,27-28,41-42,47-48H,9-14,17-18H2,1-8H3
InChIKeyNETLEACGIWNKDI-UHFFFAOYSA-N
XLogP6.59
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,12-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,13(16)-triene-3,14-dione
CID 162902333
2,8-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[g]azulen-1-one
CID 73067246
2,5-dihydroxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 18006464
1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
CID 162847299
3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
CID 14378891
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[[1-hydroxyethyl(methyl)amino]methyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 146610449
(4aS)-3-hydroxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
CID 132544552
4-hydroxy-3,6-dimethyl-6-propan-2-ylcyclohex-2-en-1-one
CID 130146495
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione
CID 163075814
(4bR,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 97046597
(6S)-1,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
CID 70516230

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?
The IUPAC name of 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione (CID 162853559) is 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione.
What is the SMILES notation for 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?
The canonical SMILES for 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione is CC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5C=C6C(=O)C(O)=C(C(C)C)C6(C)CCC5(C)CC(O)C4=O)C(=O)C(O)CC3(C)CCC21C.
What is the InChIKey of 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?
The InChIKey is NETLEACGIWNKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O8/c1-19(2)29-35(47)33(45)25-15-23-21(31(43)27(41)17-37(23,5)11-13-39(25,29)7)9-10-22-24-16-26-34(46)36(48)30(20(3)4)40(26,8)14-12-38(24,6)18-28(42)32(22)44/h15-16,19-20,27-28,41-42,47-48H,9-14,17-18H2,1-8H3.
What are the key properties of 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?
9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione has a molecular weight of 658.83 g/mol, XLogP of 6.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[f]azulen-9-yl)ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione is sourced from PubChem (CID 162853559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).