[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate

C14H22O4 — CID 11299784

IUPAC[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H]2CC3(CC[C@@]21C)OCCO3
InChIInChI=1S/C14H22O4/c1-10(15)18-12-4-3-11-9-14(16-7-8-17-14)6-5-13(11,12)2/h11-12H,3-9H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyFFWRJORGFMBNHF-AGIUHOORSA-N
MW254.33 g/mol
LogP2.26
Rot. Bonds1

About [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate

[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate (PubChem CID 11299784) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate.

Molecular Properties

Compound Name[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
PubChem CID11299784
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H]2CC3(CC[C@@]21C)OCCO3
InChIInChI=1S/C14H22O4/c1-10(15)18-12-4-3-11-9-14(16-7-8-17-14)6-5-13(11,12)2/h11-12H,3-9H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyFFWRJORGFMBNHF-AGIUHOORSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate with MolForge

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Related Compounds

(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 11183452
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071
[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate
CID 99569670
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99566217
[(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124910982
1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040
(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
CID 11868814
[(8R,9S,10S,13S,14S,17S)-3'-cyano-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-yl] acetate
CID 54449757
(5'R,8'R,9'R,10'S,13'S,14'R,17'S)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 124916693

Frequently Asked Questions

What is the IUPAC name of [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate?
The IUPAC name of [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate (CID 11299784) is [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate.
What is the SMILES notation for [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate?
The canonical SMILES for [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate is CC(=O)O[C@H]1CC[C@@H]2CC3(CC[C@@]21C)OCCO3.
What is the InChIKey of [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate?
The InChIKey is FFWRJORGFMBNHF-AGIUHOORSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(15)18-12-4-3-11-9-14(16-7-8-17-14)6-5-13(11,12)2/h11-12H,3-9H2,1-2H3/t11-,12+,13+/m1/s1.
What are the key properties of [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate?
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate has a molecular weight of 254.33 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate is sourced from PubChem (CID 11299784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).