[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

C22H34O3 — CID 22832205

IUPAC[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
SMILESC=C1CC[C@@H](C(C)CC(C=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-13(2)11-18(25-17(6)23)12-16(5)20-10-7-14(3)19-9-8-15(4)21(19)22(20)24/h8,11,16,18-22,24H,3,7,9-10,12H2,1-2,4-6H3/t16?,18?,19-,20-,21+,22+/m0/s1
InChIKeySCPIFSIRADMOGZ-CKXOTEMFSA-N
MW346.51 g/mol
LogP4.82
Rot. Bonds5

About [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

[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 (PubChem CID 22832205) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22832205
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[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
SMILESC=C1CC[C@@H](C(C)CC(C=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-13(2)11-18(25-17(6)23)12-16(5)20-10-7-14(3)19-9-8-15(4)21(19)22(20)24/h8,11,16,18-22,24H,3,7,9-10,12H2,1-2,4-6H3/t16?,18?,19-,20-,21+,22+/m0/s1
InChIKeySCPIFSIRADMOGZ-CKXOTEMFSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(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
(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
[(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
[(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
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163056766
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
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
CID 101316750
(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
CID 163035558
[4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate
CID 72807514
(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
(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
[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate
CID 162930434

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1CC[C@@H](C(C)CC(C=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of [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?
The InChIKey is SCPIFSIRADMOGZ-CKXOTEMFSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(2)11-18(25-17(6)23)12-16(5)20-10-7-14(3)19-9-8-15(4)21(19)22(20)24/h8,11,16,18-22,24H,3,7,9-10,12H2,1-2,4-6H3/t16?,18?,19-,20-,21+,22+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 346.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22832205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).