(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C27H29BrO3 — CID 177392191

IUPAC(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@]2(C(=O)Oc3cc4ccc3CCc3ccc(c(Br)c3)CC4)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C27H29BrO3/c1-25(2)26(3)12-13-27(25,16-23(26)29)24(30)31-22-15-18-5-9-19-8-4-17(14-21(19)28)6-10-20(22)11-7-18/h4,7-8,11,14-15H,5-6,9-10,12-13,16H2,1-3H3/t26-,27+/m0/s1
InChIKeyKORCNYAYWVZWMZ-RRPNLBNLSA-N
MW481.43 g/mol
LogP6.02
Rot. Bonds2

About (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 177392191) has the molecular formula C27H29BrO3 and a molecular weight of 481.43 g/mol. Its IUPAC name is (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID177392191
Molecular FormulaC27H29BrO3
Molecular Weight481.43 g/mol
Exact Mass480.13
IUPAC Name(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@]2(C(=O)Oc3cc4ccc3CCc3ccc(c(Br)c3)CC4)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C27H29BrO3/c1-25(2)26(3)12-13-27(25,16-23(26)29)24(30)31-22-15-18-5-9-19-8-4-17(14-21(19)28)6-10-20(22)11-7-18/h4,7-8,11,14-15H,5-6,9-10,12-13,16H2,1-3H3/t26-,27+/m0/s1
InChIKeyKORCNYAYWVZWMZ-RRPNLBNLSA-N
XLogP6.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 177392191) is (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@]2(C(=O)Oc3cc4ccc3CCc3ccc(c(Br)c3)CC4)CC[C@@]1(C)C(=O)C2.
What is the InChIKey of (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is KORCNYAYWVZWMZ-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H29BrO3/c1-25(2)26(3)12-13-27(25,16-23(26)29)24(30)31-22-15-18-5-9-19-8-4-17(14-21(19)28)6-10-20(22)11-7-18/h4,7-8,11,14-15H,5-6,9-10,12-13,16H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 481.43 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 177392191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).