(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione

C31H56O5Si — CID 135070796

IUPAC(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C31H56O5Si/c1-11-14-25-18-21(2)17-24(5)29(36-37(9,10)31(6,7)8)27(32)20-26-19-23(4)28(34-26)16-13-12-15-22(3)30(33)35-25/h22-26,28-29H,2,11-20H2,1,3-10H3/t22-,23-,24+,25+,26+,28-,29-/m0/s1
InChIKeyJNWYAVCCZFQRCY-NFBCFWSVSA-N
MW536.87 g/mol
LogP8.02
Rot. Bonds4

About (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione

(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione (PubChem CID 135070796) has the molecular formula C31H56O5Si and a molecular weight of 536.87 g/mol. Its IUPAC name is (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione.

Molecular Properties

Compound Name(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
PubChem CID135070796
Molecular FormulaC31H56O5Si
Molecular Weight536.87 g/mol
Exact Mass536.39
IUPAC Name(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C31H56O5Si/c1-11-14-25-18-21(2)17-24(5)29(36-37(9,10)31(6,7)8)27(32)20-26-19-23(4)28(34-26)16-13-12-15-22(3)30(33)35-25/h22-26,28-29H,2,11-20H2,1,3-10H3/t22-,23-,24+,25+,26+,28-,29-/m0/s1
InChIKeyJNWYAVCCZFQRCY-NFBCFWSVSA-N
XLogP8.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.87
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione with MolForge

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Related Compounds

(1S,6S,9R,13R,14S,17R,19S)-1,6,13,14,19-pentamethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 129696934
Amphidinolide T1
CID 10070901
(1S,6S,9R,13R,14S,15S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 56954377
(1S,6S,9R,13R,14S,15S,17R,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-14,15-bis(triethylsilyloxy)-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135021871
(1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135021872
(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 72700970
(1S,6S,9R,13R,14Z,17R,19S)-15-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 72700971
Diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate
CID 19904720
14-Hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 73836849
(6S,9R,13R,14S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 10693541
(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one
CID 11165906
(4S,5R)-5-[(1S)-2-methylidenecyclopentyl]-4-[(1S)-3-methyl-1-triethylsilyloxybut-3-enyl]oxolan-2-one
CID 11667718

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione?
The IUPAC name of (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione (CID 135070796) is (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione.
What is the SMILES notation for (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione?
The canonical SMILES for (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1)C[C@@H]2C.
What is the InChIKey of (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione?
The InChIKey is JNWYAVCCZFQRCY-NFBCFWSVSA-N. The full InChI is InChI=1S/C31H56O5Si/c1-11-14-25-18-21(2)17-24(5)29(36-37(9,10)31(6,7)8)27(32)20-26-19-23(4)28(34-26)16-13-12-15-22(3)30(33)35-25/h22-26,28-29H,2,11-20H2,1,3-10H3/t22-,23-,24+,25+,26+,28-,29-/m0/s1.
What are the key properties of (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione?
(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione has a molecular weight of 536.87 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione is sourced from PubChem (CID 135070796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).