(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one

C26H32O5 — CID 132516272

IUPAC(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one
SMILESC[C@@]12C(=O)C=C[C@@]3(C)CO[C@@H]([C@@H](O)[C@]4(C)[C@@H]1CC[C@@]1(C)[C@H](c5ccoc5)C[C@@H]5O[C@]541)[C@H]23
InChIInChI=1S/C26H32O5/c1-22-8-6-17(27)24(3)16-5-9-23(2)15(14-7-10-29-12-14)11-18-26(23,31-18)25(16,4)21(28)19(20(22)24)30-13-22/h6-8,10,12,15-16,18-21,28H,5,9,11,13H2,1-4H3/t15-,16+,18-,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeySFWDSXUZFJRHBZ-ADTXSRINSA-N
MW424.54 g/mol
LogP3.87
Rot. Bonds1

About (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one

(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one (PubChem CID 132516272) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one.

Molecular Properties

Compound Name(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one
PubChem CID132516272
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one
SMILESC[C@@]12C(=O)C=C[C@@]3(C)CO[C@@H]([C@@H](O)[C@]4(C)[C@@H]1CC[C@@]1(C)[C@H](c5ccoc5)C[C@@H]5O[C@]541)[C@H]23
InChIInChI=1S/C26H32O5/c1-22-8-6-17(27)24(3)16-5-9-23(2)15(14-7-10-29-12-14)11-18-26(23,31-18)25(16,4)21(28)19(20(22)24)30-13-22/h6-8,10,12,15-16,18-21,28H,5,9,11,13H2,1-4H3/t15-,16+,18-,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeySFWDSXUZFJRHBZ-ADTXSRINSA-N
XLogP3.87
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one with MolForge

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Related Compounds

6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-one
CID 126500263
[6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 162897368
[(1S,2R,4R,6S,7S,10R,11R,16R,18S)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 101013599
[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
CID 71567279
[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate
CID 163066868
(1R,2R,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 154790325
(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol
CID 101297609
16-(furan-3-yl)-9-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione
CID 3501312
(1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one
CID 177431225
(1R,2S,4S,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 163038993
(1R,2R,7S,10S,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 129316567
6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one
CID 78114870

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one?
The IUPAC name of (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one (CID 132516272) is (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one.
What is the SMILES notation for (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one?
The canonical SMILES for (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one is C[C@@]12C(=O)C=C[C@@]3(C)CO[C@@H]([C@@H](O)[C@]4(C)[C@@H]1CC[C@@]1(C)[C@H](c5ccoc5)C[C@@H]5O[C@]541)[C@H]23.
What is the InChIKey of (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one?
The InChIKey is SFWDSXUZFJRHBZ-ADTXSRINSA-N. The full InChI is InChI=1S/C26H32O5/c1-22-8-6-17(27)24(3)16-5-9-23(2)15(14-7-10-29-12-14)11-18-26(23,31-18)25(16,4)21(28)19(20(22)24)30-13-22/h6-8,10,12,15-16,18-21,28H,5,9,11,13H2,1-4H3/t15-,16+,18-,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one?
(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one has a molecular weight of 424.54 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one is sourced from PubChem (CID 132516272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).