dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate

C18H26O6 — CID 11024229

IUPACdimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate
SMILESCOC(=O)C[C@H](C(=O)OC)[C@@H]1CC=C2CC3(CC[C@]21C)OCCO3
InChIInChI=1S/C18H26O6/c1-17-6-7-18(23-8-9-24-18)11-12(17)4-5-14(17)13(16(20)22-3)10-15(19)21-2/h4,13-14H,5-11H2,1-3H3/t13-,14-,17+/m0/s1
InChIKeyBBBPOMNIGSJADW-GRDNDAEWSA-N
MW338.40 g/mol
LogP2.22
Rot. Bonds4

About dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate

dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate (PubChem CID 11024229) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate
PubChem CID11024229
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namedimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate
SMILESCOC(=O)C[C@H](C(=O)OC)[C@@H]1CC=C2CC3(CC[C@]21C)OCCO3
InChIInChI=1S/C18H26O6/c1-17-6-7-18(23-8-9-24-18)11-12(17)4-5-14(17)13(16(20)22-3)10-15(19)21-2/h4,13-14H,5-11H2,1-3H3/t13-,14-,17+/m0/s1
InChIKeyBBBPOMNIGSJADW-GRDNDAEWSA-N
XLogP2.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate (CID 11024229) is dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate is COC(=O)C[C@H](C(=O)OC)[C@@H]1CC=C2CC3(CC[C@]21C)OCCO3.
What is the InChIKey of dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate?
The InChIKey is BBBPOMNIGSJADW-GRDNDAEWSA-N. The full InChI is InChI=1S/C18H26O6/c1-17-6-7-18(23-8-9-24-18)11-12(17)4-5-14(17)13(16(20)22-3)10-15(19)21-2/h4,13-14H,5-11H2,1-3H3/t13-,14-,17+/m0/s1.
What are the key properties of dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate?
dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate has a molecular weight of 338.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(1'S,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]-1'-yl]butanedioate is sourced from PubChem (CID 11024229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).