methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate

C27H48O5Si — CID 15516701

IUPACmethyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)[C@H]2CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@@H]2CCC12OCCO2
InChIInChI=1S/C27H48O5Si/c1-24(2,3)33(7,8)32-22-10-9-20-19-11-16-27(30-17-18-31-27)26(5,15-13-23(28)29-6)21(19)12-14-25(20,22)4/h19-22H,9-18H2,1-8H3/t19-,20-,21-,22-,25-,26+/m0/s1
InChIKeyZITWMCHTJPOJRG-IRMULARKSA-N
MW480.76 g/mol
LogP6.32
Rot. Bonds5

About methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate

methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate (PubChem CID 15516701) has the molecular formula C27H48O5Si and a molecular weight of 480.76 g/mol. Its IUPAC name is methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate
PubChem CID15516701
Molecular FormulaC27H48O5Si
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Namemethyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)[C@H]2CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@@H]2CCC12OCCO2
InChIInChI=1S/C27H48O5Si/c1-24(2,3)33(7,8)32-22-10-9-20-19-11-16-27(30-17-18-31-27)26(5,15-13-23(28)29-6)21(19)12-14-25(20,22)4/h19-22H,9-18H2,1-8H3/t19-,20-,21-,22-,25-,26+/m0/s1
InChIKeyZITWMCHTJPOJRG-IRMULARKSA-N
XLogP6.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate with MolForge

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Related Compounds

CID 68302845
CID 68302845
methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate
CID 66989120
(3S,3aS,5aS,6S,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-carbaldehyde
CID 11281651
(3S,3aS,4aR,6S,7S,7aR,8aS)-3,4a-dimethyl-7-propan-2-yl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,7a,8,8a-octahydro-3H-cyclopenta[f][1]benzofuran-2-one
CID 134949763
(3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 138982495
methyl 3-[(6R)-5a,9b-dimethyl-7-triethylsilyloxy-2-(triethylsilyloxymethyl)-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]propanoate
CID 162401719
(4aR,6aS,7S,9aS,9bS)-6a-methyl-7-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,9,9a,9b-decahydrocyclopenta[f]chromen-3-one
CID 178317020
Methyl 7alpha-methoxy-3,3-ethylenedioxy-5beta-cholanoate
CID 593206
methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
CID 10386176
methyl 3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanoate
CID 10573744
3-[(1'S,3'aS,4'S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]propanal
CID 10619944
ethyl 2-[(3aS,4R,5aR,8S,9R,9aR,9bR)-4-(methoxymethoxy)-8,9a-dimethyl-6-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,2'-1,3-dioxolane]-9-yl]acetate
CID 11618713

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate?
The IUPAC name of methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate (CID 15516701) is methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate is COC(=O)CC[C@]1(C)[C@H]2CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@@H]2CCC12OCCO2.
What is the InChIKey of methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate?
The InChIKey is ZITWMCHTJPOJRG-IRMULARKSA-N. The full InChI is InChI=1S/C27H48O5Si/c1-24(2,3)33(7,8)32-22-10-9-20-19-11-16-27(30-17-18-31-27)26(5,15-13-23(28)29-6)21(19)12-14-25(20,22)4/h19-22H,9-18H2,1-8H3/t19-,20-,21-,22-,25-,26+/m0/s1.
What are the key properties of methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate?
methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate has a molecular weight of 480.76 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate is sourced from PubChem (CID 15516701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).