(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 90670423

IUPAC(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C
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/t27-,28-,37-,38-,39+,40+/m1/s1
InChIKeyNETLEACGIWNKDI-NRBLOWOGSA-N
MW658.83 g/mol
LogP6.59
Rot. Bonds5

About (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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

(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 90670423) has the molecular formula C40H50O8 and a molecular weight of 658.83 g/mol. Its IUPAC name is (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 Name(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 CID90670423
Molecular FormulaC40H50O8
Molecular Weight658.83 g/mol
Exact Mass658.35
IUPAC Name(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C
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/t27-,28-,37-,38-,39+,40+/m1/s1
InChIKeyNETLEACGIWNKDI-NRBLOWOGSA-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 (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 90670423) is (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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-NRBLOWOGSA-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/t27-,28-,37-,38-,39+,40+/m1/s1.
What are the key properties of (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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?
(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 (3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-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 90670423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).