methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate

C18H26O6 — CID 10544982

IUPACmethyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCC1(OCCO1)[C@@H]2C
InChIInChI=1S/C18H26O6/c1-11-16(2)10-13(17(3,21)15(20)22-4)14(19)9-12(16)5-6-18(11)23-7-8-24-18/h9,11,13,21H,5-8,10H2,1-4H3/t11-,13-,16-,17?/m1/s1
InChIKeyISTMIEUYBVOOHH-YSOCQFBASA-N
MW338.40 g/mol
LogP1.61
Rot. Bonds2

About methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate

methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate (PubChem CID 10544982) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate
PubChem CID10544982
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namemethyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCC1(OCCO1)[C@@H]2C
InChIInChI=1S/C18H26O6/c1-11-16(2)10-13(17(3,21)15(20)22-4)14(19)9-12(16)5-6-18(11)23-7-8-24-18/h9,11,13,21H,5-8,10H2,1-4H3/t11-,13-,16-,17?/m1/s1
InChIKeyISTMIEUYBVOOHH-YSOCQFBASA-N
XLogP1.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate 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 methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate?
The IUPAC name of methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate (CID 10544982) is methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate is COC(=O)C(C)(O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCC1(OCCO1)[C@@H]2C.
What is the InChIKey of methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate?
The InChIKey is ISTMIEUYBVOOHH-YSOCQFBASA-N. The full InChI is InChI=1S/C18H26O6/c1-11-16(2)10-13(17(3,21)15(20)22-4)14(19)9-12(16)5-6-18(11)23-7-8-24-18/h9,11,13,21H,5-8,10H2,1-4H3/t11-,13-,16-,17?/m1/s1.
What are the key properties of methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate?
methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate has a molecular weight of 338.40 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate is sourced from PubChem (CID 10544982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).