[(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

C18H20O6 — CID 11393413

IUPAC[(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@@]2(O)CO[C@H]3OCC[C@@H]1[C@H]32
InChIInChI=1S/C18H20O6/c19-12-4-1-11(2-5-12)3-6-15(20)24-14-9-18(21)10-23-17-16(18)13(14)7-8-22-17/h1-6,13-14,16-17,19,21H,7-10H2/b6-3-/t13-,14+,16+,17+,18+/m0/s1
InChIKeyKPWKPPYUQLHPDZ-YKODBGQOSA-N
MW332.35 g/mol
LogP1.46
Rot. Bonds3

About [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

[(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 11393413) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID11393413
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name[(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@@]2(O)CO[C@H]3OCC[C@@H]1[C@H]32
InChIInChI=1S/C18H20O6/c19-12-4-1-11(2-5-12)3-6-15(20)24-14-9-18(21)10-23-17-16(18)13(14)7-8-22-17/h1-6,13-14,16-17,19,21H,7-10H2/b6-3-/t13-,14+,16+,17+,18+/m0/s1
InChIKeyKPWKPPYUQLHPDZ-YKODBGQOSA-N
XLogP1.46
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 72791632
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 90478782
(1R,3S,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194814
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 6453496
trans-(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 11411248
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2R)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162917112
(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid
CID 67848910
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123660845
(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid
CID 67758813

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (CID 11393413) is [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@@]2(O)CO[C@H]3OCC[C@@H]1[C@H]32.
What is the InChIKey of [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is KPWKPPYUQLHPDZ-YKODBGQOSA-N. The full InChI is InChI=1S/C18H20O6/c19-12-4-1-11(2-5-12)3-6-15(20)24-14-9-18(21)10-23-17-16(18)13(14)7-8-22-17/h1-6,13-14,16-17,19,21H,7-10H2/b6-3-/t13-,14+,16+,17+,18+/m0/s1.
What are the key properties of [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
[(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 332.35 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 11393413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).