(1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one

C42H60O6Si — CID 71726207

IUPAC(1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one
SMILESCC[C@H](/C=C\[C@@H]1C[C@@H]2C[C@H](OC(C)(C)O2)C(C)(C)[C@@H]2CCC[C@H](C/C=C\C(=O)O1)O2)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H60O6Si/c1-9-31(30-44-49(40(2,3)4,35-20-12-10-13-21-35)36-22-14-11-15-23-36)26-27-33-28-34-29-38(48-42(7,8)47-34)41(5,6)37-24-16-18-32(45-37)19-17-25-39(43)46-33/h10-15,17,20-23,25-27,31-34,37-38H,9,16,18-19,24,28-30H2,1-8H3/b25-17-,27-26-/t31-,32-,33-,34-,37+,38+/m1/s1
InChIKeyUYCMARWXCSKJNM-YUAWWZFDSA-N
MW689.02 g/mol
LogP8.28
Rot. Bonds8

About (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one

(1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one (PubChem CID 71726207) has the molecular formula C42H60O6Si and a molecular weight of 689.02 g/mol. Its IUPAC name is (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one.

Molecular Properties

Compound Name(1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one
PubChem CID71726207
Molecular FormulaC42H60O6Si
Molecular Weight689.02 g/mol
Exact Mass688.42
IUPAC Name(1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one
SMILESCC[C@H](/C=C\[C@@H]1C[C@@H]2C[C@H](OC(C)(C)O2)C(C)(C)[C@@H]2CCC[C@H](C/C=C\C(=O)O1)O2)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H60O6Si/c1-9-31(30-44-49(40(2,3)4,35-20-12-10-13-21-35)36-22-14-11-15-23-36)26-27-33-28-34-29-38(48-42(7,8)47-34)41(5,6)37-24-16-18-32(45-37)19-17-25-39(43)46-33/h10-15,17,20-23,25-27,31-34,37-38H,9,16,18-19,24,28-30H2,1-8H3/b25-17-,27-26-/t31-,32-,33-,34-,37+,38+/m1/s1
InChIKeyUYCMARWXCSKJNM-YUAWWZFDSA-N
XLogP8.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.02
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one with MolForge

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Related Compounds

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CID 177385935
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one?
The IUPAC name of (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one (CID 71726207) is (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one.
What is the SMILES notation for (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one?
The canonical SMILES for (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one is CC[C@H](/C=C\[C@@H]1C[C@@H]2C[C@H](OC(C)(C)O2)C(C)(C)[C@@H]2CCC[C@H](C/C=C\C(=O)O1)O2)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one?
The InChIKey is UYCMARWXCSKJNM-YUAWWZFDSA-N. The full InChI is InChI=1S/C42H60O6Si/c1-9-31(30-44-49(40(2,3)4,35-20-12-10-13-21-35)36-22-14-11-15-23-36)26-27-33-28-34-29-38(48-42(7,8)47-34)41(5,6)37-24-16-18-32(45-37)19-17-25-39(43)46-33/h10-15,17,20-23,25-27,31-34,37-38H,9,16,18-19,24,28-30H2,1-8H3/b25-17-,27-26-/t31-,32-,33-,34-,37+,38+/m1/s1.
What are the key properties of (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one?
(1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one has a molecular weight of 689.02 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one is sourced from PubChem (CID 71726207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).