(4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one

C41H76O7Si2 — CID 10865501

IUPAC(4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one
SMILESCCC(=O)C(CC)[C@H]1O[C@@]2(C=C[C@@H](O[Si](CC)(CC)CC)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C41H76O7Si2/c1-14-33(34(42)15-2)37-30(10)29-31(11)40(44-37)26-24-36(45-49(17-4,18-5)19-6)41(47-40)28-27-38(13,46-41)35-23-25-39(16-3,32(12)43-35)48-50(20-7,21-8)22-9/h24,26,30-33,35-37H,14-23,25,27-29H2,1-13H3/t30-,31+,32-,33?,35+,36+,37-,38-,39+,40+,41-/m0/s1
InChIKeyDGSJBYZWVDGPAF-UHNOUUOESA-N
MW737.22 g/mol
LogP10.73
Rot. Bonds16

About (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one

(4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one (PubChem CID 10865501) has the molecular formula C41H76O7Si2 and a molecular weight of 737.22 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one.

Molecular Properties

Compound Name(4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one
PubChem CID10865501
Molecular FormulaC41H76O7Si2
Molecular Weight737.22 g/mol
Exact Mass736.51
IUPAC Name(4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one
SMILESCCC(=O)C(CC)[C@H]1O[C@@]2(C=C[C@@H](O[Si](CC)(CC)CC)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C41H76O7Si2/c1-14-33(34(42)15-2)37-30(10)29-31(11)40(44-37)26-24-36(45-49(17-4,18-5)19-6)41(47-40)28-27-38(13,46-41)35-23-25-39(16-3,32(12)43-35)48-50(20-7,21-8)22-9/h24,26,30-33,35-37H,14-23,25,27-29H2,1-13H3/t30-,31+,32-,33?,35+,36+,37-,38-,39+,40+,41-/m0/s1
InChIKeyDGSJBYZWVDGPAF-UHNOUUOESA-N
XLogP10.73
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.22
LogP ≤ 510.73
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 (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one?
The IUPAC name of (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one (CID 10865501) is (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one.
What is the SMILES notation for (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one?
The canonical SMILES for (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one is CCC(=O)C(CC)[C@H]1O[C@@]2(C=C[C@@H](O[Si](CC)(CC)CC)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.
What is the InChIKey of (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one?
The InChIKey is DGSJBYZWVDGPAF-UHNOUUOESA-N. The full InChI is InChI=1S/C41H76O7Si2/c1-14-33(34(42)15-2)37-30(10)29-31(11)40(44-37)26-24-36(45-49(17-4,18-5)19-6)41(47-40)28-27-38(13,46-41)35-23-25-39(16-3,32(12)43-35)48-50(20-7,21-8)22-9/h24,26,30-33,35-37H,14-23,25,27-29H2,1-13H3/t30-,31+,32-,33?,35+,36+,37-,38-,39+,40+,41-/m0/s1.
What are the key properties of (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one?
(4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one has a molecular weight of 737.22 g/mol, XLogP of 10.73, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one is sourced from PubChem (CID 10865501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).