(1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde

C21H36O4Si — CID 25104917

IUPAC(1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde
SMILESCC1(C)OC[C@@]2(O1)C(C=O)=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C21H36O4Si/c1-18(2,3)26(7,8)24-17-10-9-16-20(17,6)12-11-15(13-22)21(16)14-23-19(4,5)25-21/h11,13,16-17H,9-10,12,14H2,1-8H3/t16-,17+,20+,21-/m1/s1
InChIKeyYVXFMWIEZUVLMM-SQBLYHGDSA-N
MW380.60 g/mol
LogP4.84
Rot. Bonds3

About (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde

(1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde (PubChem CID 25104917) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde.

Molecular Properties

Compound Name(1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde
PubChem CID25104917
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde
SMILESCC1(C)OC[C@@]2(O1)C(C=O)=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C21H36O4Si/c1-18(2,3)26(7,8)24-17-10-9-16-20(17,6)12-11-15(13-22)21(16)14-23-19(4,5)25-21/h11,13,16-17H,9-10,12,14H2,1-8H3/t16-,17+,20+,21-/m1/s1
InChIKeyYVXFMWIEZUVLMM-SQBLYHGDSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.84
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 (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde?
The IUPAC name of (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde (CID 25104917) is (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde.
What is the SMILES notation for (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde?
The canonical SMILES for (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde is CC1(C)OC[C@@]2(O1)C(C=O)=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12.
What is the InChIKey of (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde?
The InChIKey is YVXFMWIEZUVLMM-SQBLYHGDSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-18(2,3)26(7,8)24-17-10-9-16-20(17,6)12-11-15(13-22)21(16)14-23-19(4,5)25-21/h11,13,16-17H,9-10,12,14H2,1-8H3/t16-,17+,20+,21-/m1/s1.
What are the key properties of (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde?
(1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde has a molecular weight of 380.60 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'aR,4S,7'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-2,2,7'a-trimethylspiro[1,3-dioxolane-4,4'-2,3,3a,7-tetrahydro-1H-indene]-5'-carbaldehyde is sourced from PubChem (CID 25104917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).