(1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol

C25H38O6 — CID 5317179

IUPAC(1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
SMILESCC(C)C1=C2[C@H]3CC=C(CO)C4O[C@H]5C(OC[C@@H](O)C5O)O[C@@H]4C3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19?,20?,21-,22+,23?,24-,25?/m1/s1
InChIKeyDMPGFSQMXITJPT-WGTNNTRTSA-N
MW434.57 g/mol
LogP2.71
Rot. Bonds2

About (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol

(1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol (PubChem CID 5317179) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol.

Molecular Properties

Compound Name(1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
PubChem CID5317179
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
SMILESCC(C)C1=C2[C@H]3CC=C(CO)C4O[C@H]5C(OC[C@@H](O)C5O)O[C@@H]4C3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19?,20?,21-,22+,23?,24-,25?/m1/s1
InChIKeyDMPGFSQMXITJPT-WGTNNTRTSA-N
XLogP2.71
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol with MolForge

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Related Compounds

(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
CID 166831628
(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
CID 166831666
[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol
CID 10811991
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 171620800
methyl (3aS,5aR,10aR)-6-hydroxy-8-(hydroxymethyl)-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984523
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
[(1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893794
[(1S,2R,5R,10R,11S,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893793
methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984521

Frequently Asked Questions

What is the IUPAC name of (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol?
The IUPAC name of (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol (CID 5317179) is (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol.
What is the SMILES notation for (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol?
The canonical SMILES for (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol is CC(C)C1=C2[C@H]3CC=C(CO)C4O[C@H]5C(OC[C@@H](O)C5O)O[C@@H]4C3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol?
The InChIKey is DMPGFSQMXITJPT-WGTNNTRTSA-N. The full InChI is InChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19?,20?,21-,22+,23?,24-,25?/m1/s1.
What are the key properties of (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol?
(1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol has a molecular weight of 434.57 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol is sourced from PubChem (CID 5317179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).