[(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate

C22H34O5 — CID 22832766

IUPAC[(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate
SMILESC=C1[C@H](O)C[C@@H](C(C)C(/C=C/C(C)(C)O)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O5/c1-12-7-8-16-13(2)18(24)11-17(21(25)20(12)16)14(3)19(27-15(4)23)9-10-22(5,6)26/h7,9-10,14,16-21,24-26H,2,8,11H2,1,3-6H3/b10-9+/t14?,16-,17-,18+,19?,20+,21+/m0/s1
InChIKeyITHXYSLFNLWDTL-YBHFRAIFSA-N
MW378.51 g/mol
LogP2.76
Rot. Bonds5

About [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate

[(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate (PubChem CID 22832766) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate
PubChem CID22832766
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate
SMILESC=C1[C@H](O)C[C@@H](C(C)C(/C=C/C(C)(C)O)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O5/c1-12-7-8-16-13(2)18(24)11-17(21(25)20(12)16)14(3)19(27-15(4)23)9-10-22(5,6)26/h7,9-10,14,16-21,24-26H,2,8,11H2,1,3-6H3/b10-9+/t14?,16-,17-,18+,19?,20+,21+/m0/s1
InChIKeyITHXYSLFNLWDTL-YBHFRAIFSA-N
XLogP2.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate with MolForge

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Related Compounds

[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate
CID 162924672
[6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate
CID 22832205
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol
CID 163094003
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
(3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 22832764
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 163040447
[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 101345065
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745
[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162949595

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate?
The IUPAC name of [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate (CID 22832766) is [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate.
What is the SMILES notation for [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate?
The canonical SMILES for [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate is C=C1[C@H](O)C[C@@H](C(C)C(/C=C/C(C)(C)O)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate?
The InChIKey is ITHXYSLFNLWDTL-YBHFRAIFSA-N. The full InChI is InChI=1S/C22H34O5/c1-12-7-8-16-13(2)18(24)11-17(21(25)20(12)16)14(3)19(27-15(4)23)9-10-22(5,6)26/h7,9-10,14,16-21,24-26H,2,8,11H2,1,3-6H3/b10-9+/t14?,16-,17-,18+,19?,20+,21+/m0/s1.
What are the key properties of [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate?
[(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate is sourced from PubChem (CID 22832766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).