(1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione

C30H56O6Si2 — CID 138976733

IUPAC(1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H]1CC[C@H]2C[C@@H]2C(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)CC[C@H]2C[C@@H]2C(=O)O1
InChIInChI=1S/C30H56O6Si2/c1-29(2,3)37(7,8)33-17-15-23-13-11-21-19-26(21)28(32)36-24(14-12-22-20-25(22)27(31)35-23)16-18-34-38(9,10)30(4,5)6/h21-26H,11-20H2,1-10H3/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKeyPKVCPKDJRRBJLM-FRSCJGFNSA-N
MW568.94 g/mol
LogP7.48
Rot. Bonds8

About (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione

(1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione (PubChem CID 138976733) has the molecular formula C30H56O6Si2 and a molecular weight of 568.94 g/mol. Its IUPAC name is (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione.

Molecular Properties

Compound Name(1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione
PubChem CID138976733
Molecular FormulaC30H56O6Si2
Molecular Weight568.94 g/mol
Exact Mass568.36
IUPAC Name(1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H]1CC[C@H]2C[C@@H]2C(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)CC[C@H]2C[C@@H]2C(=O)O1
InChIInChI=1S/C30H56O6Si2/c1-29(2,3)37(7,8)33-17-15-23-13-11-21-19-26(21)28(32)36-24(14-12-22-20-25(22)27(31)35-23)16-18-34-38(9,10)30(4,5)6/h21-26H,11-20H2,1-10H3/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKeyPKVCPKDJRRBJLM-FRSCJGFNSA-N
XLogP7.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.94
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione with MolForge

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Related Compounds

ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
tert-butyl (6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradecanoate
CID 138970754
Glycerol, mono-(14-methyleicosanoate), bis-TMS
CID 91747626
Glycerol, mono-(14-methylheptadecanoate), bis-TMS
CID 91747627
Glycerol, mono-(14-methylhexadecanoate), bis-TMS
CID 91747628
Glycerol, mono-(2,14-dimethylhexadecanoate), bis-TMS
CID 91747629
Glycerol, 1-(11,12)-cyclopropyl-C17, 2-ai-C15, TMS
CID 91749533
Glycerol, 1-C14, 2-(11,12)-cyclopropyl-C17, TMS
CID 91749536
Glycerol, 1-C15, 2-(11,12)-cyclopropyl-C17, TMS
CID 91749540
Methyl 9-[tert-butyl(dimethyl)silyl]oxy-2-(oxolan-2-yl)nonanoate
CID 70021597
[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate
CID 87138404
hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate
CID 87138405

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione?
The IUPAC name of (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione (CID 138976733) is (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione.
What is the SMILES notation for (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione?
The canonical SMILES for (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione is CC(C)(C)[Si](C)(C)OCC[C@@H]1CC[C@H]2C[C@@H]2C(=O)O[C@H](CCO[Si](C)(C)C(C)(C)C)CC[C@H]2C[C@@H]2C(=O)O1.
What is the InChIKey of (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione?
The InChIKey is PKVCPKDJRRBJLM-FRSCJGFNSA-N. The full InChI is InChI=1S/C30H56O6Si2/c1-29(2,3)37(7,8)33-17-15-23-13-11-21-19-26(21)28(32)36-24(14-12-22-20-25(22)27(31)35-23)16-18-34-38(9,10)30(4,5)6/h21-26H,11-20H2,1-10H3/t21-,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione?
(1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione has a molecular weight of 568.94 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione is sourced from PubChem (CID 138976733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).