(1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one

C33H58O7Si — CID 11767143

IUPAC(1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one
SMILESCC[C@@H](CO)[C@H]1OC2(C=CC3(O2)O[C@](C)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)CCC3=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C33H58O7Si/c1-10-26(22-34)29-23(6)21-24(7)32(37-29)19-20-33(39-32)27(35)15-17-30(9,38-33)28-16-18-31(11-2,25(8)36-28)40-41(12-3,13-4)14-5/h19-20,23-26,28-29,34H,10-18,21-22H2,1-9H3/t23-,24+,25-,26-,28+,29-,30-,31+,32?,33?/m0/s1
InChIKeyOVXOZAMDLFQNSW-OCNBJUEHSA-N
MW594.91 g/mol
LogP6.92
Rot. Bonds10

About (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one

(1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one (PubChem CID 11767143) has the molecular formula C33H58O7Si and a molecular weight of 594.91 g/mol. Its IUPAC name is (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one.

Molecular Properties

Compound Name(1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one
PubChem CID11767143
Molecular FormulaC33H58O7Si
Molecular Weight594.91 g/mol
Exact Mass594.40
IUPAC Name(1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one
SMILESCC[C@@H](CO)[C@H]1OC2(C=CC3(O2)O[C@](C)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)CCC3=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C33H58O7Si/c1-10-26(22-34)29-23(6)21-24(7)32(37-29)19-20-33(39-32)27(35)15-17-30(9,38-33)28-16-18-31(11-2,25(8)36-28)40-41(12-3,13-4)14-5/h19-20,23-26,28-29,34H,10-18,21-22H2,1-9H3/t23-,24+,25-,26-,28+,29-,30-,31+,32?,33?/m0/s1
InChIKeyOVXOZAMDLFQNSW-OCNBJUEHSA-N
XLogP6.92
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.91
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one?
The IUPAC name of (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one (CID 11767143) is (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one.
What is the SMILES notation for (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one?
The canonical SMILES for (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one is CC[C@@H](CO)[C@H]1OC2(C=CC3(O2)O[C@](C)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)CCC3=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one?
The InChIKey is OVXOZAMDLFQNSW-OCNBJUEHSA-N. The full InChI is InChI=1S/C33H58O7Si/c1-10-26(22-34)29-23(6)21-24(7)32(37-29)19-20-33(39-32)27(35)15-17-30(9,38-33)28-16-18-31(11-2,25(8)36-28)40-41(12-3,13-4)14-5/h19-20,23-26,28-29,34H,10-18,21-22H2,1-9H3/t23-,24+,25-,26-,28+,29-,30-,31+,32?,33?/m0/s1.
What are the key properties of (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one?
(1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one has a molecular weight of 594.91 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,10S)-10-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-4-[(2S)-1-hydroxybutan-2-yl]-1,3,10-trimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadec-14-en-13-one is sourced from PubChem (CID 11767143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).