methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate

C21H34O4 — CID 162937697

IUPACmethyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CC[C@@]2(O1)C(CO)=CC[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H34O4/c1-18(2)9-6-10-20(4)16(18)8-7-15(14-22)21(20)12-11-19(3,25-21)13-17(23)24-5/h7,16,22H,6,8-14H2,1-5H3/t16-,19+,20-,21+/m0/s1
InChIKeyZGAUBBFDXXEMAC-NASSWSRMSA-N
MW350.50 g/mol
LogP4.01
Rot. Bonds3

About methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate

methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate (PubChem CID 162937697) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
PubChem CID162937697
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CC[C@@]2(O1)C(CO)=CC[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H34O4/c1-18(2)9-6-10-20(4)16(18)8-7-15(14-22)21(20)12-11-19(3,25-21)13-17(23)24-5/h7,16,22H,6,8-14H2,1-5H3/t16-,19+,20-,21+/m0/s1
InChIKeyZGAUBBFDXXEMAC-NASSWSRMSA-N
XLogP4.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate with MolForge

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Related Compounds

16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid
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Zerumin B
CID 16079165
2-[(2'R,8R,8As)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 20054931
3-(2-((4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl)furan-2(5H)-one
CID 21679042
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 23757050
Grindelic Acid
CID 92885
(R)-5-hydroxy-4-(2-((1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)acetyl)furan-2(5H)-one
CID 54587115
18-Deoxy-portulide
CID 15818204
17-Acetoxygrindelic acid
CID 24066832
portulide A
CID 24978616
(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 101321350
Grindelic acid methyl ester
CID 7302450

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The IUPAC name of methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate (CID 162937697) is methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate.
What is the SMILES notation for methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The canonical SMILES for methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate is COC(=O)C[C@@]1(C)CC[C@@]2(O1)C(CO)=CC[C@H]1C(C)(C)CCC[C@@]12C.
What is the InChIKey of methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The InChIKey is ZGAUBBFDXXEMAC-NASSWSRMSA-N. The full InChI is InChI=1S/C21H34O4/c1-18(2)9-6-10-20(4)16(18)8-7-15(14-22)21(20)12-11-19(3,25-21)13-17(23)24-5/h7,16,22H,6,8-14H2,1-5H3/t16-,19+,20-,21+/m0/s1.
What are the key properties of methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate has a molecular weight of 350.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2'R,4aS,8S,8aS)-7-(hydroxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate is sourced from PubChem (CID 162937697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).