(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

C21H28O7S — CID 85190767

IUPAC(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
SMILESC=C1COC(=O)C12CC1(C)C(C)CCC(OC(C)=O)C1C2OC(=O)C=CS(C)=O
InChIInChI=1S/C21H28O7S/c1-12-6-7-15(27-14(3)22)17-18(28-16(23)8-9-29(5)25)21(11-20(12,17)4)13(2)10-26-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3
InChIKeySHKOAUWVYUXTFU-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.28
Rot. Bonds4

About (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

(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 (PubChem CID 85190767) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID85190767
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Name(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
SMILESC=C1COC(=O)C12CC1(C)C(C)CCC(OC(C)=O)C1C2OC(=O)C=CS(C)=O
InChIInChI=1S/C21H28O7S/c1-12-6-7-15(27-14(3)22)17-18(28-16(23)8-9-29(5)25)21(11-20(12,17)4)13(2)10-26-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3
InChIKeySHKOAUWVYUXTFU-UHFFFAOYSA-N
XLogP2.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1COC(=O)C12CC1(C)C(C)CCC(OC(C)=O)C1C2OC(=O)C=CS(C)=O.
What is the InChIKey of (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?
The InChIKey is SHKOAUWVYUXTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7S/c1-12-6-7-15(27-14(3)22)17-18(28-16(23)8-9-29(5)25)21(11-20(12,17)4)13(2)10-26-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3.
What are the key properties of (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?
(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 has a molecular weight of 424.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 85190767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).