[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate

C23H34O5 — CID 162828598

IUPAC[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
SMILESC=C1COC(=O)[C@@]12C[C@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@@H]2CC(=O)CC(C)C
InChIInChI=1S/C23H34O5/c1-13(2)9-17(25)10-18-20-19(28-16(5)24)8-7-14(3)22(20,6)12-23(18)15(4)11-27-21(23)26/h13-14,18-20H,4,7-12H2,1-3,5-6H3/t14-,18+,19+,20-,22+,23+/m1/s1
InChIKeyHUOCHTMOTHZYSC-FPEAWNEISA-N
MW390.52 g/mol
LogP4.10
Rot. Bonds5

About [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate

[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate (PubChem CID 162828598) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
PubChem CID162828598
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
SMILESC=C1COC(=O)[C@@]12C[C@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@@H]2CC(=O)CC(C)C
InChIInChI=1S/C23H34O5/c1-13(2)9-17(25)10-18-20-19(28-16(5)24)8-7-14(3)22(20,6)12-23(18)15(4)11-27-21(23)26/h13-14,18-20H,4,7-12H2,1-3,5-6H3/t14-,18+,19+,20-,22+,23+/m1/s1
InChIKeyHUOCHTMOTHZYSC-FPEAWNEISA-N
XLogP4.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
CID 10598852
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate
CID 163080476
(7-acetyloxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl) 3-methylsulfinylprop-2-enoate
CID 85190767
[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
CID 154790774
methyl (1R,2S,3aR,4S,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-carboxylate
CID 102446504
[(2R,3aS,4R,5R,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (E)-2-methylbut-2-enoate
CID 11034953
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate
CID 125114016
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
[4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate
CID 162816900
(2R,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 146157897
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate?
The IUPAC name of [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate (CID 162828598) is [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate.
What is the SMILES notation for [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate?
The canonical SMILES for [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate is C=C1COC(=O)[C@@]12C[C@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@@H]2CC(=O)CC(C)C.
What is the InChIKey of [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate?
The InChIKey is HUOCHTMOTHZYSC-FPEAWNEISA-N. The full InChI is InChI=1S/C23H34O5/c1-13(2)9-17(25)10-18-20-19(28-16(5)24)8-7-14(3)22(20,6)12-23(18)15(4)11-27-21(23)26/h13-14,18-20H,4,7-12H2,1-3,5-6H3/t14-,18+,19+,20-,22+,23+/m1/s1.
What are the key properties of [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate?
[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate has a molecular weight of 390.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate is sourced from PubChem (CID 162828598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).