2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate

C22H34O4 — CID 44575145

IUPAC2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate
SMILESC=C1CC[C@@H]([C@@]2(C)CC[C@H](C(C)(C)OC(C)=O)O2)[C@@H](O)[C@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O4/c1-13-8-10-17(20(24)19-14(2)7-9-16(13)19)22(6)12-11-18(26-22)21(4,5)25-15(3)23/h7,16-20,24H,1,8-12H2,2-6H3/t16-,17+,18+,19-,20+,22+/m0/s1
InChIKeyUAKWEDLSNRMIPK-DJIXWYQQSA-N
MW362.51 g/mol
LogP4.18
Rot. Bonds3

About 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate

2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate (PubChem CID 44575145) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate
PubChem CID44575145
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate
SMILESC=C1CC[C@@H]([C@@]2(C)CC[C@H](C(C)(C)OC(C)=O)O2)[C@@H](O)[C@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O4/c1-13-8-10-17(20(24)19-14(2)7-9-16(13)19)22(6)12-11-18(26-22)21(4,5)25-15(3)23/h7,16-20,24H,1,8-12H2,2-6H3/t16-,17+,18+,19-,20+,22+/m0/s1
InChIKeyUAKWEDLSNRMIPK-DJIXWYQQSA-N
XLogP4.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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14-Deacetyl eurylene
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Dihydrocumambrin A
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Hirsutalin E
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[(3aR,4S,7S,8R,8aS)-8-hydroxy-1,4-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-yl] acetate
CID 163038068
[(2E)-2-[(6R,7S)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate
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[(1R,2R,6R,7R,8R,9R,10S,12S)-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
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(3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 155528149
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[(3aS,4S,5R,6R,8aR)-4-acetyloxy-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate
CID 164609152

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate (CID 44575145) is 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate is C=C1CC[C@@H]([C@@]2(C)CC[C@H](C(C)(C)OC(C)=O)O2)[C@@H](O)[C@H]2C(C)=CC[C@@H]12.
What is the InChIKey of 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate?
The InChIKey is UAKWEDLSNRMIPK-DJIXWYQQSA-N. The full InChI is InChI=1S/C22H34O4/c1-13-8-10-17(20(24)19-14(2)7-9-16(13)19)22(6)12-11-18(26-22)21(4,5)25-15(3)23/h7,16-20,24H,1,8-12H2,2-6H3/t16-,17+,18+,19-,20+,22+/m0/s1.
What are the key properties of 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate?
2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate is sourced from PubChem (CID 44575145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).