dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate

C17H22O5 — CID 24745854

IUPACdimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H](O)C=C[C@@H]12
InChIInChI=1S/C17H22O5/c1-10(2)13-9-17(15(19)21-3,16(20)22-4)14-8-6-11(18)5-7-12(13)14/h5,7,9,11-12,14,18H,1,6,8H2,2-4H3/t11-,12+,14-/m1/s1
InChIKeyYINKTPIGJVHVCS-MBNYWOFBSA-N
MW306.36 g/mol
LogP1.78
Rot. Bonds3

About dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate

dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate (PubChem CID 24745854) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
PubChem CID24745854
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H](O)C=C[C@@H]12
InChIInChI=1S/C17H22O5/c1-10(2)13-9-17(15(19)21-3,16(20)22-4)14-8-6-11(18)5-7-12(13)14/h5,7,9,11-12,14,18H,1,6,8H2,2-4H3/t11-,12+,14-/m1/s1
InChIKeyYINKTPIGJVHVCS-MBNYWOFBSA-N
XLogP1.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
CID 101268343
dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
CID 101446426
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(2-deuteriopropan-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
CID 11099788
methyl 4-hydroxycyclohex-2-ene-1-carboxylate
CID 85312144
[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] methyl carbonate
CID 90182652
[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate
CID 130961828
methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 14023134
dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
CID 101420980
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate (CID 24745854) is dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate is C=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2CC[C@H](O)C=C[C@@H]12.
What is the InChIKey of dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The InChIKey is YINKTPIGJVHVCS-MBNYWOFBSA-N. The full InChI is InChI=1S/C17H22O5/c1-10(2)13-9-17(15(19)21-3,16(20)22-4)14-8-6-11(18)5-7-12(13)14/h5,7,9,11-12,14,18H,1,6,8H2,2-4H3/t11-,12+,14-/m1/s1.
What are the key properties of dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,6S,8aR)-6-hydroxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate is sourced from PubChem (CID 24745854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).