[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol

C30H44O6 — CID 161423709

IUPAC[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
SMILESC.C.CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1C.CC1[C@H]2C=C[C@@H]1[C@H]1[C@@H]2[C@@H](O)C=C[C@H]1O
InChIInChI=1S/C16H20O4.C12H16O2.2CH4/c1-8-11-4-5-12(8)16-14(20-10(3)18)7-6-13(15(11)16)19-9(2)17;1-6-7-2-3-8(6)12-10(14)5-4-9(13)11(7)12;;/h4-8,11-16H,1-3H3;2-14H,1H3;2*1H4/t8?,11-,12+,13+,14-,15+,16-;6?,7-,8+,9+,10-,11+,12-;;
InChIKeyVXBQKRJCZRDNGB-NSUPECPVSA-N
MW500.68 g/mol
LogP4.34
Rot. Bonds2

About [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol

[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol (PubChem CID 161423709) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol.

Molecular Properties

Compound Name[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
PubChem CID161423709
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
SMILESC.C.CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1C.CC1[C@H]2C=C[C@@H]1[C@H]1[C@@H]2[C@@H](O)C=C[C@H]1O
InChIInChI=1S/C16H20O4.C12H16O2.2CH4/c1-8-11-4-5-12(8)16-14(20-10(3)18)7-6-13(15(11)16)19-9(2)17;1-6-7-2-3-8(6)12-10(14)5-4-9(13)11(7)12;;/h4-8,11-16H,1-3H3;2-14H,1H3;2*1H4/t8?,11-,12+,13+,14-,15+,16-;6?,7-,8+,9+,10-,11+,12-;;
InChIKeyVXBQKRJCZRDNGB-NSUPECPVSA-N
XLogP4.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol with MolForge

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Related Compounds

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[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate
CID 121399560
[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
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[(1'S,2'R,3'S,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
CID 98164151
[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
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[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
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tetracyclo[5.4.0.02,11.03,6]undeca-4,9-dien-8-ol
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The IUPAC name of [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol (CID 161423709) is [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol.
What is the SMILES notation for [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The canonical SMILES for [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol is C.C.CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1C.CC1[C@H]2C=C[C@@H]1[C@H]1[C@@H]2[C@@H](O)C=C[C@H]1O.
What is the InChIKey of [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
The InChIKey is VXBQKRJCZRDNGB-NSUPECPVSA-N. The full InChI is InChI=1S/C16H20O4.C12H16O2.2CH4/c1-8-11-4-5-12(8)16-14(20-10(3)18)7-6-13(15(11)16)19-9(2)17;1-6-7-2-3-8(6)12-10(14)5-4-9(13)11(7)12;;/h4-8,11-16H,1-3H3;2-14H,1H3;2*1H4/t8?,11-,12+,13+,14-,15+,16-;6?,7-,8+,9+,10-,11+,12-;;.
What are the key properties of [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol?
[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol has a molecular weight of 500.68 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol is sourced from PubChem (CID 161423709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).