methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate

C21H30O2 — CID 134980755

IUPACmethyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate
SMILESCOC(=O)C1=C2C=C3C=C[C@H](C(C)C)[C@@]3(C)CCC2(C)CCC1
InChIInChI=1S/C21H30O2/c1-14(2)17-9-8-15-13-18-16(19(22)23-5)7-6-10-20(18,3)11-12-21(15,17)4/h8-9,13-14,17H,6-7,10-12H2,1-5H3/t17-,20?,21+/m1/s1
InChIKeyAHUVGIKCOROKER-LYHOZKKVSA-N
MW314.47 g/mol
LogP5.21
Rot. Bonds2

About methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate

methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate (PubChem CID 134980755) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate
PubChem CID134980755
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Namemethyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate
SMILESCOC(=O)C1=C2C=C3C=C[C@H](C(C)C)[C@@]3(C)CCC2(C)CCC1
InChIInChI=1S/C21H30O2/c1-14(2)17-9-8-15-13-18-16(19(22)23-5)7-6-10-20(18,3)11-12-21(15,17)4/h8-9,13-14,17H,6-7,10-12H2,1-5H3/t17-,20?,21+/m1/s1
InChIKeyAHUVGIKCOROKER-LYHOZKKVSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate with MolForge

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Related Compounds

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dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate?
The IUPAC name of methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate (CID 134980755) is methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate.
What is the SMILES notation for methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate?
The canonical SMILES for methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate is COC(=O)C1=C2C=C3C=C[C@H](C(C)C)[C@@]3(C)CCC2(C)CCC1.
What is the InChIKey of methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate?
The InChIKey is AHUVGIKCOROKER-LYHOZKKVSA-N. The full InChI is InChI=1S/C21H30O2/c1-14(2)17-9-8-15-13-18-16(19(22)23-5)7-6-10-20(18,3)11-12-21(15,17)4/h8-9,13-14,17H,6-7,10-12H2,1-5H3/t17-,20?,21+/m1/s1.
What are the key properties of methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate?
methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate is sourced from PubChem (CID 134980755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).