(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

C24H42O4Si — CID 11281651

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4(OCCO4)[C@](C)(C=O)[C@H]3CC[C@]12C
InChIInChI=1S/C24H42O4Si/c1-21(2,3)29(6,7)28-20-9-8-18-17-10-13-24(26-14-15-27-24)23(5,16-25)19(17)11-12-22(18,20)4/h16-20H,8-15H2,1-7H3/t17-,18-,19-,20-,22-,23+/m0/s1
InChIKeyMXRKTRMYMDFJRS-AEZRXPCCSA-N
MW422.68 g/mol
LogP5.56
Rot. Bonds3

About (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

(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 (PubChem CID 11281651) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11281651
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4(OCCO4)[C@](C)(C=O)[C@H]3CC[C@]12C
InChIInChI=1S/C24H42O4Si/c1-21(2,3)29(6,7)28-20-9-8-18-17-10-13-24(26-14-15-27-24)23(5,16-25)19(17)11-12-22(18,20)4/h16-20H,8-15H2,1-7H3/t17-,18-,19-,20-,22-,23+/m0/s1
InChIKeyMXRKTRMYMDFJRS-AEZRXPCCSA-N
XLogP5.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4(OCCO4)[C@](C)(C=O)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is MXRKTRMYMDFJRS-AEZRXPCCSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-21(2,3)29(6,7)28-20-9-8-18-17-10-13-24(26-14-15-27-24)23(5,16-25)19(17)11-12-22(18,20)4/h16-20H,8-15H2,1-7H3/t17-,18-,19-,20-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.68 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11281651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).