2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid

C22H34O7 — CID 74376547

IUPAC2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C)(O)C(OC(C)=O)CCC(=C)C2CCC(C)(O2)C(O)C1
InChIInChI=1S/C22H34O7/c1-13-6-7-19(28-15(3)23)21(4,27)10-8-16(14(2)20(25)26)12-18(24)22(5)11-9-17(13)29-22/h16-19,24,27H,1-2,6-12H2,3-5H3,(H,25,26)
InChIKeyATRGDNJWFZXSPI-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.74
Rot. Bonds3

About 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid

2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid (PubChem CID 74376547) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid
PubChem CID74376547
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C)(O)C(OC(C)=O)CCC(=C)C2CCC(C)(O2)C(O)C1
InChIInChI=1S/C22H34O7/c1-13-6-7-19(28-15(3)23)21(4,27)10-8-16(14(2)20(25)26)12-18(24)22(5)11-9-17(13)29-22/h16-19,24,27H,1-2,6-12H2,3-5H3,(H,25,26)
InChIKeyATRGDNJWFZXSPI-UHFFFAOYSA-N
XLogP2.74
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,4R,7R,8S,12R)-8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl]prop-2-enoic acid
CID 162944738
2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163106806
methyl 2-[(1S,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 24970577
2-[4a-methyl-6-(3-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163011357
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115
butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 155540284
2-[(2R,4aS,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 928895
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 15720103
acetic acid;cis-(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
CID 170839757

Frequently Asked Questions

What is the IUPAC name of 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid?
The IUPAC name of 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid (CID 74376547) is 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCC(C)(O)C(OC(C)=O)CCC(=C)C2CCC(C)(O2)C(O)C1.
What is the InChIKey of 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid?
The InChIKey is ATRGDNJWFZXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7/c1-13-6-7-19(28-15(3)23)21(4,27)10-8-16(14(2)20(25)26)12-18(24)22(5)11-9-17(13)29-22/h16-19,24,27H,1-2,6-12H2,3-5H3,(H,25,26).
What are the key properties of 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid?
2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid has a molecular weight of 410.51 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 74376547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).