methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate

C25H32O5 — CID 10873344

IUPACmethyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate
SMILESCCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C(C(=O)OC)[C@](C(=O)CCCC)(CC3)[C@@H]21
InChIInChI=1S/C25H32O5/c1-4-6-8-19-17-11-10-16-15-12-13-25(20(26)9-7-5-2,18(14-15)23(27)29-3)22(16)21(17)24(28)30-19/h8,14-16,22H,4-7,9-13H2,1-3H3/b19-8-/t15-,16+,22-,25+/m1/s1
InChIKeyHADAHVQGKBBPPW-VATMFNGQSA-N
MW412.53 g/mol
LogP4.82
Rot. Bonds7

About methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate

methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate (PubChem CID 10873344) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate
PubChem CID10873344
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate
SMILESCCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C(C(=O)OC)[C@](C(=O)CCCC)(CC3)[C@@H]21
InChIInChI=1S/C25H32O5/c1-4-6-8-19-17-11-10-16-15-12-13-25(20(26)9-7-5-2,18(14-15)23(27)29-3)22(16)21(17)24(28)30-19/h8,14-16,22H,4-7,9-13H2,1-3H3/b19-8-/t15-,16+,22-,25+/m1/s1
InChIKeyHADAHVQGKBBPPW-VATMFNGQSA-N
XLogP4.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate?
The IUPAC name of methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate (CID 10873344) is methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate.
What is the SMILES notation for methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate?
The canonical SMILES for methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate is CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C(C(=O)OC)[C@](C(=O)CCCC)(CC3)[C@@H]21.
What is the InChIKey of methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate?
The InChIKey is HADAHVQGKBBPPW-VATMFNGQSA-N. The full InChI is InChI=1S/C25H32O5/c1-4-6-8-19-17-11-10-16-15-12-13-25(20(26)9-7-5-2,18(14-15)23(27)29-3)22(16)21(17)24(28)30-19/h8,14-16,22H,4-7,9-13H2,1-3H3/b19-8-/t15-,16+,22-,25+/m1/s1.
What are the key properties of methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate?
methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6Z,10S,11S)-6-butylidene-4-oxo-1-pentanoyl-5-oxatetracyclo[9.2.2.02,10.03,7]pentadeca-3(7),12-diene-13-carboxylate is sourced from PubChem (CID 10873344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).