(1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

C29H44O5Si — CID 10983923

IUPAC(1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
SMILESCC#C[C@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCCO6
InChIInChI=1S/C29H44O5Si/c1-8-11-28(30)23(33-35(6,7)24(2,3)4)18-22-20-9-13-26-19-27(31-16-17-32-27)14-15-29(26,34-26)21(20)10-12-25(22,28)5/h10,20,22-23,30H,9,12-19H2,1-7H3/t20-,22+,23-,25+,26-,28+,29-/m1/s1
InChIKeyJIJLQVAAEJDNLY-RCBWVJGHSA-N
MW500.75 g/mol
LogP5.33
Rot. Bonds2

About (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

(1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (PubChem CID 10983923) has the molecular formula C29H44O5Si and a molecular weight of 500.75 g/mol. Its IUPAC name is (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.

Molecular Properties

Compound Name(1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
PubChem CID10983923
Molecular FormulaC29H44O5Si
Molecular Weight500.75 g/mol
Exact Mass500.30
IUPAC Name(1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
SMILESCC#C[C@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCCO6
InChIInChI=1S/C29H44O5Si/c1-8-11-28(30)23(33-35(6,7)24(2,3)4)18-22-20-9-13-26-19-27(31-16-17-32-27)14-15-29(26,34-26)21(20)10-12-25(22,28)5/h10,20,22-23,30H,9,12-19H2,1-7H3/t20-,22+,23-,25+,26-,28+,29-/m1/s1
InChIKeyJIJLQVAAEJDNLY-RCBWVJGHSA-N
XLogP5.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol with MolForge

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

Launch Full Analysis

Related Compounds

CID 88567010
CID 88567010
ethane;(1'R,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 145160695
(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile
CID 89398085
(1'R,5'S,6'S,9'S,10'S,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 11450400
(1'R,5'S,9'S,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 87393646
(1'S,5'S,6'R,9'R,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 54192588
methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate
CID 54411971
(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 91037506
(6'R)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 11221329
CID 123309809
CID 123309809
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396
5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The IUPAC name of (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (CID 10983923) is (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.
What is the SMILES notation for (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The canonical SMILES for (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is CC#C[C@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCCO6.
What is the InChIKey of (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The InChIKey is JIJLQVAAEJDNLY-RCBWVJGHSA-N. The full InChI is InChI=1S/C29H44O5Si/c1-8-11-28(30)23(33-35(6,7)24(2,3)4)18-22-20-9-13-26-19-27(31-16-17-32-27)14-15-29(26,34-26)21(20)10-12-25(22,28)5/h10,20,22-23,30H,9,12-19H2,1-7H3/t20-,22+,23-,25+,26-,28+,29-/m1/s1.
What are the key properties of (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
(1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol has a molecular weight of 500.75 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,6'S,7'R,9'S,10'S,13'R)-7'-[tert-butyl(dimethyl)silyl]oxy-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is sourced from PubChem (CID 10983923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).