methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate

C21H34O5 — CID 162842984

IUPACmethyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@H](CO)[C@@H](C(=O)OC)O[C@@H]3O)[C@H]12
InChIInChI=1S/C21H34O5/c1-12-7-6-9-20(2,3)14-8-10-21(4,15(12)14)16-13(11-22)17(19(24)25-5)26-18(16)23/h13-18,22-23H,1,6-11H2,2-5H3/t13-,14+,15+,16-,17-,18-,21+/m0/s1
InChIKeyHPQVDDUSDREVAN-KUOKLQSHSA-N
MW366.50 g/mol
LogP2.90
Rot. Bonds3

About methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate

methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 162842984) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID162842984
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@H](CO)[C@@H](C(=O)OC)O[C@@H]3O)[C@H]12
InChIInChI=1S/C21H34O5/c1-12-7-6-9-20(2,3)14-8-10-21(4,15(12)14)16-13(11-22)17(19(24)25-5)26-18(16)23/h13-18,22-23H,1,6-11H2,2-5H3/t13-,14+,15+,16-,17-,18-,21+/m0/s1
InChIKeyHPQVDDUSDREVAN-KUOKLQSHSA-N
XLogP2.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate with MolForge

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Related Compounds

chelonaplysin B
CID 23426866
dendrillolide A
CID 44584609
[(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate
CID 14379775
Macfarlandin E
CID 22832375
methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944785
methyl (1S,4S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-4-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944786
cheloviolene B
CID 23427491
12-acetoxy dendrillolide A
CID 162879723
(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 23427490
methyl (1S)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134922733
methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134996731
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 135021774

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate (CID 162842984) is methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@H](CO)[C@@H](C(=O)OC)O[C@@H]3O)[C@H]12.
What is the InChIKey of methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is HPQVDDUSDREVAN-KUOKLQSHSA-N. The full InChI is InChI=1S/C21H34O5/c1-12-7-6-9-20(2,3)14-8-10-21(4,15(12)14)16-13(11-22)17(19(24)25-5)26-18(16)23/h13-18,22-23H,1,6-11H2,2-5H3/t13-,14+,15+,16-,17-,18-,21+/m0/s1.
What are the key properties of methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate?
methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 162842984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).