(1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one

C49H70O7Si — CID 10963861

IUPAC(1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one
SMILESC=C1CC[C@@H]2OC(C)(C)O[C@H]3[C@H]2[C@@H]1[C@H](OCc1ccccc1)[C@@](CCC(C)=O)(O[Si](C)(C1CCCCC1)C1CCCCC1)C(C)(C)C(=O)[C@H]3OCc1ccccc1
InChIInChI=1S/C49H70O7Si/c1-34-28-29-40-42-41(34)46(53-33-37-22-14-9-15-23-37)49(31-30-35(2)50,56-57(7,38-24-16-10-17-25-38)39-26-18-11-19-27-39)47(3,4)45(51)44(43(42)55-48(5,6)54-40)52-32-36-20-12-8-13-21-36/h8-9,12-15,20-23,38-44,46H,1,10-11,16-19,24-33H2,2-7H3/t40-,41+,42+,43-,44-,46-,49+/m0/s1
InChIKeyVUELVWGOXDFBSS-SSCYLBMASA-N
MW799.18 g/mol
LogP11.24
Rot. Bonds13

About (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one

(1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one (PubChem CID 10963861) has the molecular formula C49H70O7Si and a molecular weight of 799.18 g/mol. Its IUPAC name is (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one.

Molecular Properties

Compound Name(1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one
PubChem CID10963861
Molecular FormulaC49H70O7Si
Molecular Weight799.18 g/mol
Exact Mass798.49
IUPAC Name(1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one
SMILESC=C1CC[C@@H]2OC(C)(C)O[C@H]3[C@H]2[C@@H]1[C@H](OCc1ccccc1)[C@@](CCC(C)=O)(O[Si](C)(C1CCCCC1)C1CCCCC1)C(C)(C)C(=O)[C@H]3OCc1ccccc1
InChIInChI=1S/C49H70O7Si/c1-34-28-29-40-42-41(34)46(53-33-37-22-14-9-15-23-37)49(31-30-35(2)50,56-57(7,38-24-16-10-17-25-38)39-26-18-11-19-27-39)47(3,4)45(51)44(43(42)55-48(5,6)54-40)52-32-36-20-12-8-13-21-36/h8-9,12-15,20-23,38-44,46H,1,10-11,16-19,24-33H2,2-7H3/t40-,41+,42+,43-,44-,46-,49+/m0/s1
InChIKeyVUELVWGOXDFBSS-SSCYLBMASA-N
XLogP11.24
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.18
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one?
The IUPAC name of (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one (CID 10963861) is (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one.
What is the SMILES notation for (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one?
The canonical SMILES for (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one is C=C1CC[C@@H]2OC(C)(C)O[C@H]3[C@H]2[C@@H]1[C@H](OCc1ccccc1)[C@@](CCC(C)=O)(O[Si](C)(C1CCCCC1)C1CCCCC1)C(C)(C)C(=O)[C@H]3OCc1ccccc1.
What is the InChIKey of (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one?
The InChIKey is VUELVWGOXDFBSS-SSCYLBMASA-N. The full InChI is InChI=1S/C49H70O7Si/c1-34-28-29-40-42-41(34)46(53-33-37-22-14-9-15-23-37)49(31-30-35(2)50,56-57(7,38-24-16-10-17-25-38)39-26-18-11-19-27-39)47(3,4)45(51)44(43(42)55-48(5,6)54-40)52-32-36-20-12-8-13-21-36/h8-9,12-15,20-23,38-44,46H,1,10-11,16-19,24-33H2,2-7H3/t40-,41+,42+,43-,44-,46-,49+/m0/s1.
What are the key properties of (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one?
(1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one has a molecular weight of 799.18 g/mol, XLogP of 11.24, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one is sourced from PubChem (CID 10963861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).