(1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione

C14H14Cl2O2 — CID 98551304

IUPAC(1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione
SMILESC/C=C/[C@@H]1[C@H]2C(=O)[C@]3(Cl)[C@H](C(=O)[C@]12Cl)[C@@H]3/C=C/C
InChIInChI=1S/C14H14Cl2O2/c1-3-5-7-9-11(17)14(16)8(6-4-2)10(14)12(18)13(7,9)15/h3-10H,1-2H3/b5-3+,6-4+/t7-,8+,9-,10-,13+,14-/m0/s1
InChIKeyYOKDVLMTTYBDEZ-BFEDXZKVSA-N
MW285.17 g/mol
LogP2.74
Rot. Bonds2

About (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione

(1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione (PubChem CID 98551304) has the molecular formula C14H14Cl2O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione.

Molecular Properties

Compound Name(1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione
PubChem CID98551304
Molecular FormulaC14H14Cl2O2
Molecular Weight285.17 g/mol
Exact Mass284.04
IUPAC Name(1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione
SMILESC/C=C/[C@@H]1[C@H]2C(=O)[C@]3(Cl)[C@H](C(=O)[C@]12Cl)[C@@H]3/C=C/C
InChIInChI=1S/C14H14Cl2O2/c1-3-5-7-9-11(17)14(16)8(6-4-2)10(14)12(18)13(7,9)15/h3-10H,1-2H3/b5-3+,6-4+/t7-,8+,9-,10-,13+,14-/m0/s1
InChIKeyYOKDVLMTTYBDEZ-BFEDXZKVSA-N
XLogP2.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione
CID 177403647
tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
(2R,6R,8S,12R)-1,7,13,14-tetrachloro-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 98523330
3-[(E)-prop-1-enyl]pyrrolidine-2,5-dione
CID 21217415
2-[2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropyl]acetic acid
CID 15965673
[(1R,3S)-2,2-dimethyl-3-prop-1-enylcyclopropyl]methanol
CID 54290463
2-ethyl-2-methyl-3-prop-1-enylcyclopropane-1-carboxylic acid
CID 68748322
2,2,4-trichlorocyclobutane-1,3-dione
CID 54552790
1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20624592
3,4,4-tris[(Z)-prop-1-enyl]-3-[(E)-prop-1-enyl]oxolane-2,5-dione
CID 98570979
3,3,4,4-tetrakis[(E)-prop-1-enyl]oxolane-2,5-dione
CID 6288603
propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 68745562

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione?
The IUPAC name of (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione (CID 98551304) is (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione.
What is the SMILES notation for (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione?
The canonical SMILES for (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione is C/C=C/[C@@H]1[C@H]2C(=O)[C@]3(Cl)[C@H](C(=O)[C@]12Cl)[C@@H]3/C=C/C.
What is the InChIKey of (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione?
The InChIKey is YOKDVLMTTYBDEZ-BFEDXZKVSA-N. The full InChI is InChI=1S/C14H14Cl2O2/c1-3-5-7-9-11(17)14(16)8(6-4-2)10(14)12(18)13(7,9)15/h3-10H,1-2H3/b5-3+,6-4+/t7-,8+,9-,10-,13+,14-/m0/s1.
What are the key properties of (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione?
(1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione has a molecular weight of 285.17 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione is sourced from PubChem (CID 98551304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).