1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate

C24H36O4 — CID 124868014

IUPAC1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate
SMILESCC1(C)[C@H]2CC[C@]1(C)C[C@H]2OC(=O)/C=C\C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C24H36O4/c1-21(2)15-9-12-24(21,6)18(13-15)28-20(26)8-7-19(25)27-17-14-23(5)11-10-16(17)22(23,3)4/h7-8,15-18H,9-14H2,1-6H3/b8-7-/t15-,16+,17-,18+,23-,24-/m1/s1
InChIKeyYPIKPWSXZOTIDY-VZSKEDAQSA-N
MW388.55 g/mol
LogP5.06
Rot. Bonds4

About 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate

1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate (PubChem CID 124868014) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate
PubChem CID124868014
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate
SMILESCC1(C)[C@H]2CC[C@]1(C)C[C@H]2OC(=O)/C=C\C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C24H36O4/c1-21(2)15-9-12-24(21,6)18(13-15)28-20(26)8-7-19(25)27-17-14-23(5)11-10-16(17)22(23,3)4/h7-8,15-18H,9-14H2,1-6H3/b8-7-/t15-,16+,17-,18+,23-,24-/m1/s1
InChIKeyYPIKPWSXZOTIDY-VZSKEDAQSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
dimethyl-[2-oxo-2-[[(1S,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 98134945
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
CID 15965832
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10040464
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
CID 171775158
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate
CID 162866706
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate (CID 124868014) is 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate is CC1(C)[C@H]2CC[C@]1(C)C[C@H]2OC(=O)/C=C\C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate?
The InChIKey is YPIKPWSXZOTIDY-VZSKEDAQSA-N. The full InChI is InChI=1S/C24H36O4/c1-21(2)15-9-12-24(21,6)18(13-15)28-20(26)8-7-19(25)27-17-14-23(5)11-10-16(17)22(23,3)4/h7-8,15-18H,9-14H2,1-6H3/b8-7-/t15-,16+,17-,18+,23-,24-/m1/s1.
What are the key properties of 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate?
1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate has a molecular weight of 388.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-O-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-but-2-enedioate is sourced from PubChem (CID 124868014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).