(1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene

C22H28O4 — CID 135022190

IUPAC(1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
SMILESC=CC1=C[C@@H]2[C@H](C3OC(C)(C)O[C@H]13)[C@@H]1C=C[C@@]2(C=C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H28O4/c1-7-12-11-14-15(18-16(12)23-20(3,4)25-18)13-9-10-22(14,8-2)19-17(13)24-21(5,6)26-19/h7-11,13-19H,1-2H2,3-6H3/t13-,14+,15+,16+,17-,18?,19-,22+/m0/s1
InChIKeyPEUOLSSQSLDXQZ-MPNLCURXSA-N
MW356.46 g/mol
LogP3.76
Rot. Bonds2

About (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene

(1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene (PubChem CID 135022190) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene.

Molecular Properties

Compound Name(1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
PubChem CID135022190
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
SMILESC=CC1=C[C@@H]2[C@H](C3OC(C)(C)O[C@H]13)[C@@H]1C=C[C@@]2(C=C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H28O4/c1-7-12-11-14-15(18-16(12)23-20(3,4)25-18)13-9-10-22(14,8-2)19-17(13)24-21(5,6)26-19/h7-11,13-19H,1-2H2,3-6H3/t13-,14+,15+,16+,17-,18?,19-,22+/m0/s1
InChIKeyPEUOLSSQSLDXQZ-MPNLCURXSA-N
XLogP3.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene with MolForge

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Related Compounds

(3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
CID 89269224
(1S,2S,3S,7S,10S,11R,12R,16S)-8-chloro-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
CID 15118802
4-ethenyl-2,2,4-trimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 138755863
7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 167185638
7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine
CID 138687982
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid
CID 10801967
(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134853657
(3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 164730640
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
tert-butyl N-[1-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 155399489

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The IUPAC name of (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene (CID 135022190) is (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene.
What is the SMILES notation for (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The canonical SMILES for (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene is C=CC1=C[C@@H]2[C@H](C3OC(C)(C)O[C@H]13)[C@@H]1C=C[C@@]2(C=C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The InChIKey is PEUOLSSQSLDXQZ-MPNLCURXSA-N. The full InChI is InChI=1S/C22H28O4/c1-7-12-11-14-15(18-16(12)23-20(3,4)25-18)13-9-10-22(14,8-2)19-17(13)24-21(5,6)26-19/h7-11,13-19H,1-2H2,3-6H3/t13-,14+,15+,16+,17-,18?,19-,22+/m0/s1.
What are the key properties of (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
(1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene has a molecular weight of 356.46 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,10R,11R,12R,16S)-8,11-bis(ethenyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene is sourced from PubChem (CID 135022190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).