(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol

C18H17BrO — CID 67960249

IUPAC(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
SMILESO[C@H]1Cc2ccccc2C(=CCCBr)c2ccccc21
InChIInChI=1S/C18H17BrO/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10,18,20H,5,11-12H2/t18-/m0/s1
InChIKeyKNGHLHQCMDBTQE-SFHVURJKSA-N
MW329.24 g/mol
LogP4.49
Rot. Bonds2

About (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol

(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol (PubChem CID 67960249) has the molecular formula C18H17BrO and a molecular weight of 329.24 g/mol. Its IUPAC name is (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol.

Molecular Properties

Compound Name(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
PubChem CID67960249
Molecular FormulaC18H17BrO
Molecular Weight329.24 g/mol
Exact Mass328.05
IUPAC Name(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
SMILESO[C@H]1Cc2ccccc2C(=CCCBr)c2ccccc21
InChIInChI=1S/C18H17BrO/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10,18,20H,5,11-12H2/t18-/m0/s1
InChIKeyKNGHLHQCMDBTQE-SFHVURJKSA-N
XLogP4.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine oxide
CID 101239790
[(3E)-3-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl] methanesulfonate
CID 139026147
14-(3-bromopropylidene)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 18917166
(2S)-2-hydroxybutanedioic acid;(2E,9R)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
CID 25094226
N,N-dimethyl-3-(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 77390822
(3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 67976858
2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 22998984
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
CID 59586813
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-diethylpropan-1-amine
CID 139024692
trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide
CID 134990261
1-[3-(3-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperidin-4-ol
CID 142776196

Frequently Asked Questions

What is the IUPAC name of (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol?
The IUPAC name of (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol (CID 67960249) is (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol.
What is the SMILES notation for (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol?
The canonical SMILES for (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol is O[C@H]1Cc2ccccc2C(=CCCBr)c2ccccc21.
What is the InChIKey of (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol?
The InChIKey is KNGHLHQCMDBTQE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17BrO/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10,18,20H,5,11-12H2/t18-/m0/s1.
What are the key properties of (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol?
(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol has a molecular weight of 329.24 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol is sourced from PubChem (CID 67960249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).