(5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate

C28H40O6 — CID 123855300

IUPAC(5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C(C)=CC23C(C)CC4C(C(C=C5COC(C)(C)OC5C12O)C3O)C4(C)C
InChIInChI=1S/C28H40O6/c1-14(2)9-20(29)33-23-15(3)12-27-16(4)10-19-21(25(19,5)6)18(22(27)30)11-17-13-32-26(7,8)34-24(17)28(23,27)31/h9,11-12,16,18-19,21-24,30-31H,10,13H2,1-8H3
InChIKeyALQOXVMTAPIOCM-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.92
Rot. Bonds2

About (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate

(5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate (PubChem CID 123855300) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate
PubChem CID123855300
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name(5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C(C)=CC23C(C)CC4C(C(C=C5COC(C)(C)OC5C12O)C3O)C4(C)C
InChIInChI=1S/C28H40O6/c1-14(2)9-20(29)33-23-15(3)12-27-16(4)10-19-21(25(19,5)6)18(22(27)30)11-17-13-32-26(7,8)34-24(17)28(23,27)31/h9,11-12,16,18-19,21-24,30-31H,10,13H2,1-8H3
InChIKeyALQOXVMTAPIOCM-UHFFFAOYSA-N
XLogP3.92
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] piperidine-1-carboxylate
CID 130235270
[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate
CID 130235245
(5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 1-methylindazole-3-carboxylate
CID 123419650
[(1R,4S,5S,6R,13S,14S,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (Z)-2-methylbut-2-enoate
CID 125181800
(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(5-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol
CID 129235066
4-[(6-methoxy-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol
CID 123445100
[(1R,9R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-yl] acetate
CID 101288170
[(1R,4S,5S,6R,13S,14R,18R)-5,19-dihydroxy-3,8,8,15,15,16,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N,N-diethylcarbamate
CID 130235266
[(1S,4S,5S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] methanesulfonate
CID 129179231
[(1S,4S,5S,6R,13S,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2,4,6-trimethylbenzoate
CID 173382057
(14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 145317036
[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 130235212

Frequently Asked Questions

What is the IUPAC name of (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate?
The IUPAC name of (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate (CID 123855300) is (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate?
The canonical SMILES for (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate is CC(C)=CC(=O)OC1C(C)=CC23C(C)CC4C(C(C=C5COC(C)(C)OC5C12O)C3O)C4(C)C.
What is the InChIKey of (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate?
The InChIKey is ALQOXVMTAPIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6/c1-14(2)9-20(29)33-23-15(3)12-27-16(4)10-19-21(25(19,5)6)18(22(27)30)11-17-13-32-26(7,8)34-24(17)28(23,27)31/h9,11-12,16,18-19,21-24,30-31H,10,13H2,1-8H3.
What are the key properties of (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate?
(5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate has a molecular weight of 472.62 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 123855300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).