methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate

C27H32O4 — CID 102283171

IUPACmethyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@@H](CCCCCc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIInChI=1S/C27H32O4/c1-29-27(28)21-9-8-17-14-22-18(19-10-11-20(21)25(17)26(19)22)6-4-2-3-5-16-7-12-23-24(13-16)31-15-30-23/h7-13,17-22,25-26H,2-6,14-15H2,1H3/t17-,18+,19-,20+,21-,22+,25-,26-/m1/s1
InChIKeyWUXZTXRLZQAUHL-KDWUNXOBSA-N
MW420.55 g/mol
LogP5.18
Rot. Bonds7

About methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate

methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate (PubChem CID 102283171) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
PubChem CID102283171
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Namemethyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@@H](CCCCCc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIInChI=1S/C27H32O4/c1-29-27(28)21-9-8-17-14-22-18(19-10-11-20(21)25(17)26(19)22)6-4-2-3-5-16-7-12-23-24(13-16)31-15-30-23/h7-13,17-22,25-26H,2-6,14-15H2,1H3/t17-,18+,19-,20+,21-,22+,25-,26-/m1/s1
InChIKeyWUXZTXRLZQAUHL-KDWUNXOBSA-N
XLogP5.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate with MolForge

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Related Compounds

(1S,2S,3R,6S,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
CID 162973353
(1S,2R,3R,6R,7R,10S,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
CID 102190919
(1R,2R,3R,4S,5S,7S,8R,9S)-4-[3-(1,3-benzodioxol-5-yl)propyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid
CID 56675688
2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid
CID 162930501
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate?
The IUPAC name of methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate (CID 102283171) is methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate is COC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@@H](CCCCCc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43.
What is the InChIKey of methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate?
The InChIKey is WUXZTXRLZQAUHL-KDWUNXOBSA-N. The full InChI is InChI=1S/C27H32O4/c1-29-27(28)21-9-8-17-14-22-18(19-10-11-20(21)25(17)26(19)22)6-4-2-3-5-16-7-12-23-24(13-16)31-15-30-23/h7-13,17-22,25-26H,2-6,14-15H2,1H3/t17-,18+,19-,20+,21-,22+,25-,26-/m1/s1.
What are the key properties of methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate?
methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate is sourced from PubChem (CID 102283171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).