methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate

C21H34O4 — CID 163028504

IUPACmethyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CC[C@]2(O1)[C@@]1(C)CCCC(C)(C)[C@H]1C[C@@H]1O[C@@]12C
InChIInChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3/t14-,15+,18-,19+,20+,21+/m1/s1
InChIKeyQANDVVHKFKLLCQ-GLWNWQENSA-N
MW350.50 g/mol
LogP4.25
Rot. Bonds2

About methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate

methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate (PubChem CID 163028504) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate
PubChem CID163028504
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CC[C@]2(O1)[C@@]1(C)CCCC(C)(C)[C@H]1C[C@@H]1O[C@@]12C
InChIInChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3/t14-,15+,18-,19+,20+,21+/m1/s1
InChIKeyQANDVVHKFKLLCQ-GLWNWQENSA-N
XLogP4.25
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate with MolForge

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Related Compounds

2-[(1aR,2'S,2aS,6aS,7S,7aR)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
CID 162895613
2-[(1R,2'S,4aS,8aS)-2',5,5,8a-tetramethyl-3-oxospiro[4a,6,7,8-tetrahydro-4H-isochromene-1,5'-oxolane]-2'-yl]acetic acid
CID 14430850
methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 22952272
methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 158634371
2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 163019044
methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate
CID 24786644
methyl 2-(1-hydroxycyclobutyl)acetate
CID 59069629
methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
CID 10536024
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
methyl 2-(2-methyl-5-oxooxolan-2-yl)acetate
CID 14542737
2,6,6,10,11-pentamethyl-14-oxatetracyclo[9.2.1.01,10.02,7]tetradecane
CID 539256
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate?
The IUPAC name of methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate (CID 163028504) is methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate.
What is the SMILES notation for methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate?
The canonical SMILES for methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate is COC(=O)C[C@@]1(C)CC[C@]2(O1)[C@@]1(C)CCCC(C)(C)[C@H]1C[C@@H]1O[C@@]12C.
What is the InChIKey of methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate?
The InChIKey is QANDVVHKFKLLCQ-GLWNWQENSA-N. The full InChI is InChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3/t14-,15+,18-,19+,20+,21+/m1/s1.
What are the key properties of methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate?
methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate has a molecular weight of 350.50 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate is sourced from PubChem (CID 163028504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).