methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate

C25H42O6 — CID 134865535

IUPACmethyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate
SMILESCCO[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(C(=O)C[C@@H]3C(C)C)C(OCCO)[C@H]2[C@H]1C(=O)OC
InChIInChI=1S/C25H42O6/c1-7-30-18-8-9-24(4)10-11-25(5)16(15(2)3)14-17(27)20(25)22(31-13-12-26)21(24)19(18)23(28)29-6/h15-16,18-22,26H,7-14H2,1-6H3/t16-,18+,19+,20?,21-,22?,24+,25-/m1/s1
InChIKeyFRZRXXSKHQPTRR-KTPHBQQISA-N
MW438.61 g/mol
LogP3.64
Rot. Bonds7

About methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate

methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate (PubChem CID 134865535) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate
PubChem CID134865535
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Namemethyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate
SMILESCCO[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(C(=O)C[C@@H]3C(C)C)C(OCCO)[C@H]2[C@H]1C(=O)OC
InChIInChI=1S/C25H42O6/c1-7-30-18-8-9-24(4)10-11-25(5)16(15(2)3)14-17(27)20(25)22(31-13-12-26)21(24)19(18)23(28)29-6/h15-16,18-22,26H,7-14H2,1-6H3/t16-,18+,19+,20?,21-,22?,24+,25-/m1/s1
InChIKeyFRZRXXSKHQPTRR-KTPHBQQISA-N
XLogP3.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate?
The IUPAC name of methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate (CID 134865535) is methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate.
What is the SMILES notation for methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate?
The canonical SMILES for methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate is CCO[C@H]1CC[C@@]2(C)CC[C@@]3(C)C(C(=O)C[C@@H]3C(C)C)C(OCCO)[C@H]2[C@H]1C(=O)OC.
What is the InChIKey of methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate?
The InChIKey is FRZRXXSKHQPTRR-KTPHBQQISA-N. The full InChI is InChI=1S/C25H42O6/c1-7-30-18-8-9-24(4)10-11-25(5)16(15(2)3)14-17(27)20(25)22(31-13-12-26)21(24)19(18)23(28)29-6/h15-16,18-22,26H,7-14H2,1-6H3/t16-,18+,19+,20?,21-,22?,24+,25-/m1/s1.
What are the key properties of methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate?
methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,5aR,8S,9R,9aS)-8-ethoxy-10-(2-hydroxyethoxy)-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8,9,9a,10,10a-decahydro-2H-benzo[f]azulene-9-carboxylate is sourced from PubChem (CID 134865535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).