[(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

C28H40O6 — CID 101288170

IUPAC[(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
SMILESCC(=O)OC1C2C=C3COC(C)(C)O[C@H]3C34OC(C)(C)OC3C(C)=C[C@]14[C@H](C)C[C@@H]1C2C1(C)C
InChIInChI=1S/C28H40O6/c1-14-12-27-15(2)10-19-20(24(19,4)5)18(23(27)31-16(3)29)11-17-13-30-25(6,7)33-22(17)28(27)21(14)32-26(8,9)34-28/h11-12,15,18-23H,10,13H2,1-9H3/t15-,18?,19-,20?,21?,22-,23?,27+,28?/m1/s1
InChIKeyBBHDLDXGZSTFBP-FLZWGIOCSA-N
MW472.62 g/mol
LogP4.77
Rot. Bonds1

About [(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

[(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 (PubChem CID 101288170) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101288170
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name[(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
SMILESCC(=O)OC1C2C=C3COC(C)(C)O[C@H]3C34OC(C)(C)OC3C(C)=C[C@]14[C@H](C)C[C@@H]1C2C1(C)C
InChIInChI=1S/C28H40O6/c1-14-12-27-15(2)10-19-20(24(19,4)5)18(23(27)31-16(3)29)11-17-13-30-25(6,7)33-22(17)28(27)21(14)32-26(8,9)34-28/h11-12,15,18-23H,10,13H2,1-9H3/t15-,18?,19-,20?,21?,22-,23?,27+,28?/m1/s1
InChIKeyBBHDLDXGZSTFBP-FLZWGIOCSA-N
XLogP4.77
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(4S,8R,9R,17R,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-one
CID 102004829
(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
[(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
[(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
(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
[(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
(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
(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
[(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
(1S,4S,5R,6R,13S,14R,16R,18R)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 118177733

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1C2C=C3COC(C)(C)O[C@H]3C34OC(C)(C)OC3C(C)=C[C@]14[C@H](C)C[C@@H]1C2C1(C)C.
What is the InChIKey of [(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?
The InChIKey is BBHDLDXGZSTFBP-FLZWGIOCSA-N. The full InChI is InChI=1S/C28H40O6/c1-14-12-27-15(2)10-19-20(24(19,4)5)18(23(27)31-16(3)29)11-17-13-30-25(6,7)33-22(17)28(27)21(14)32-26(8,9)34-28/h11-12,15,18-23H,10,13H2,1-9H3/t15-,18?,19-,20?,21?,22-,23?,27+,28?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.62 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101288170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).