(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

C20H22O6 — CID 10406089

IUPAC(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
SMILESC[C@]12CC[C@@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)C1C1C=C[C@@]2(O)C(=O)O1
InChIInChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13?,14-,15?,18+,19+,20-/m1/s1
InChIKeyAALLCALQGXXWNA-ZYSRHJTKSA-N
MW358.39 g/mol
LogP2.53
Rot. Bonds1

About (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione (PubChem CID 10406089) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione.

Molecular Properties

Compound Name(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
PubChem CID10406089
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
SMILESC[C@]12CC[C@@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)C1C1C=C[C@@]2(O)C(=O)O1
InChIInChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13?,14-,15?,18+,19+,20-/m1/s1
InChIKeyAALLCALQGXXWNA-ZYSRHJTKSA-N
XLogP2.53
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione with MolForge

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Related Compounds

5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
CID 162972720
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
(1R,2S,3S,5R,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
CID 44589004
(6aR,10S,10bR)-7-acetyl-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-4-one
CID 143111717
(2R,4aS,6aS,7S,8R,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 155809478
2-(furan-3-yl)-6a,10b-dimethyl-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-4,7-dione
CID 162877796
(1S,4R,7R,9R,10R,11S)-7-(furan-3-yl)-11-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162984806
(2R,4aR,6aR,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylic acid
CID 14635578
(6aS,7R,9S,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143111724
(6aS,7R,9R,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;ethane
CID 143111696
(1R,2S,3S,5R,8S,11R,12R,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
CID 163075373
(1S,4S,7R,9R,10S,14R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione
CID 101030480

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione?
The IUPAC name of (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione (CID 10406089) is (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione.
What is the SMILES notation for (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione?
The canonical SMILES for (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione is C[C@]12CC[C@@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)C1C1C=C[C@@]2(O)C(=O)O1.
What is the InChIKey of (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione?
The InChIKey is AALLCALQGXXWNA-ZYSRHJTKSA-N. The full InChI is InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13?,14-,15?,18+,19+,20-/m1/s1.
What are the key properties of (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione?
(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione has a molecular weight of 358.39 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione is sourced from PubChem (CID 10406089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).