(2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate

C30H52O4Si — CID 59732534

IUPAC(2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC1CC=C(C)CC=C1C
InChIInChI=1S/C30H52O4Si/c1-14-21(3)27(34-35(12,13)29(7,8)9)24(6)28(32)30(10,11)23(5)19-26(31)33-25-18-16-20(2)15-17-22(25)4/h14,16-17,21,23-25,27H,1,15,18-19H2,2-13H3/t21-,23-,24+,25?,27-/m0/s1
InChIKeyRROOPOUGWDKRNC-DOZXVJQGSA-N
MW504.83 g/mol
LogP8.05
Rot. Bonds11

About (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate

(2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate (PubChem CID 59732534) has the molecular formula C30H52O4Si and a molecular weight of 504.83 g/mol. Its IUPAC name is (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate.

Molecular Properties

Compound Name(2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
PubChem CID59732534
Molecular FormulaC30H52O4Si
Molecular Weight504.83 g/mol
Exact Mass504.36
IUPAC Name(2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC1CC=C(C)CC=C1C
InChIInChI=1S/C30H52O4Si/c1-14-21(3)27(34-35(12,13)29(7,8)9)24(6)28(32)30(10,11)23(5)19-26(31)33-25-18-16-20(2)15-17-22(25)4/h14,16-17,21,23-25,27H,1,15,18-19H2,2-13H3/t21-,23-,24+,25?,27-/m0/s1
InChIKeyRROOPOUGWDKRNC-DOZXVJQGSA-N
XLogP8.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The IUPAC name of (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate (CID 59732534) is (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate.
What is the SMILES notation for (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The canonical SMILES for (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC1CC=C(C)CC=C1C.
What is the InChIKey of (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The InChIKey is RROOPOUGWDKRNC-DOZXVJQGSA-N. The full InChI is InChI=1S/C30H52O4Si/c1-14-21(3)27(34-35(12,13)29(7,8)9)24(6)28(32)30(10,11)23(5)19-26(31)33-25-18-16-20(2)15-17-22(25)4/h14,16-17,21,23-25,27H,1,15,18-19H2,2-13H3/t21-,23-,24+,25?,27-/m0/s1.
What are the key properties of (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
(2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate has a molecular weight of 504.83 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate is sourced from PubChem (CID 59732534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).