methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate

C21H32O4 — CID 10970114

IUPACmethyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate
SMILESCOC(=O)[C@H](CCC=C(C)C)[C@H]1CC=C2CC3(CC[C@@]21C)OCCO3
InChIInChI=1S/C21H32O4/c1-15(2)6-5-7-17(19(22)23-4)18-9-8-16-14-21(24-12-13-25-21)11-10-20(16,18)3/h6,8,17-18H,5,7,9-14H2,1-4H3/t17-,18-,20+/m1/s1
InChIKeyMRMBFCANHQKILV-GGPKGHCWSA-N
MW348.48 g/mol
LogP4.40
Rot. Bonds5

About methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate

methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate (PubChem CID 10970114) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate
PubChem CID10970114
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate
SMILESCOC(=O)[C@H](CCC=C(C)C)[C@H]1CC=C2CC3(CC[C@@]21C)OCCO3
InChIInChI=1S/C21H32O4/c1-15(2)6-5-7-17(19(22)23-4)18-9-8-16-14-21(24-12-13-25-21)11-10-20(16,18)3/h6,8,17-18H,5,7,9-14H2,1-4H3/t17-,18-,20+/m1/s1
InChIKeyMRMBFCANHQKILV-GGPKGHCWSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate with MolForge

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Related Compounds

7'a-Methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 13033855
7'a-Methylspiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindene]-2'-one
CID 134838852
4'b-Methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione
CID 134922571
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 145994538
(3'aR,9'aS)-1'-(fluoromethyl)-3'a-methylspiro[1,3-dioxolane-2,6'-5,7,8,8a,9,9a-hexahydro-1H-benzo[f][2]benzofuran]-3'-one
CID 143261766
methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11595487
(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one
CID 15000000
methyl (9'Z)-3'-ethyl-9'-ethylidenespiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21592646
3,3-Ethylenedioxy-4,7a,11bH--eudesm-5-en-6,13-olide
CID 45033615
methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate
CID 102022432
(2S,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
CID 13084361
(3aS,9aS,9bS)-3a-methylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
CID 15283187

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate?
The IUPAC name of methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate (CID 10970114) is methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate.
What is the SMILES notation for methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate?
The canonical SMILES for methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate is COC(=O)[C@H](CCC=C(C)C)[C@H]1CC=C2CC3(CC[C@@]21C)OCCO3.
What is the InChIKey of methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate?
The InChIKey is MRMBFCANHQKILV-GGPKGHCWSA-N. The full InChI is InChI=1S/C21H32O4/c1-15(2)6-5-7-17(19(22)23-4)18-9-8-16-14-21(24-12-13-25-21)11-10-20(16,18)3/h6,8,17-18H,5,7,9-14H2,1-4H3/t17-,18-,20+/m1/s1.
What are the key properties of methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate?
methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]-6-methylhept-5-enoate is sourced from PubChem (CID 10970114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).