(2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate

C19H30O5 — CID 155885722

IUPAC(2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate
SMILESCC=CC(=O)OC1CC2OC2C(O)C2(C)CCC(O)(C(C)C)C12C
InChIInChI=1S/C19H30O5/c1-6-7-14(20)24-13-10-12-15(23-12)16(21)17(4)8-9-19(22,11(2)3)18(13,17)5/h6-7,11-13,15-16,21-22H,8-10H2,1-5H3
InChIKeyYNHWIAXMARBYFN-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.20
Rot. Bonds3

About (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate

(2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate (PubChem CID 155885722) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate.

Molecular Properties

Compound Name(2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate
PubChem CID155885722
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate
SMILESCC=CC(=O)OC1CC2OC2C(O)C2(C)CCC(O)(C(C)C)C12C
InChIInChI=1S/C19H30O5/c1-6-7-14(20)24-13-10-12-15(23-12)16(21)17(4)8-9-19(22,11(2)3)18(13,17)5/h6-7,11-13,15-16,21-22H,8-10H2,1-5H3
InChIKeyYNHWIAXMARBYFN-UHFFFAOYSA-N
XLogP2.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

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[(1S,2R,7R,9R,11R,12R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate
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(2,2-dioxooxathiolan-4-yl) but-2-enoate
CID 123288602
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
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CID 102595330
[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
CID 130344595
(2,3-dimethyloxiran-2-yl) but-2-enoate
CID 174640587
(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate
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oxetan-2-yl but-2-enoate
CID 69218762
[(3S,8S,9R,10R,13R,14R,17S)-17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
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[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (E)-but-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate?
The IUPAC name of (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate (CID 155885722) is (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate.
What is the SMILES notation for (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate?
The canonical SMILES for (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate is CC=CC(=O)OC1CC2OC2C(O)C2(C)CCC(O)(C(C)C)C12C.
What is the InChIKey of (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate?
The InChIKey is YNHWIAXMARBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-6-7-14(20)24-13-10-12-15(23-12)16(21)17(4)8-9-19(22,11(2)3)18(13,17)5/h6-7,11-13,15-16,21-22H,8-10H2,1-5H3.
What are the key properties of (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate?
(2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate has a molecular weight of 338.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate is sourced from PubChem (CID 155885722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).