(1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione

C20H22O5 — CID 102106051

IUPAC(1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione
SMILESC[C@]12[C@@H]3[C@@H](c4ccoc4)OC(=O)[C@@]31C(=O)C[C@]1(C)[C@@H]2CC[C@H]2O[C@]21C
InChIInChI=1S/C20H22O5/c1-17-8-12(21)20-15(14(24-16(20)22)10-6-7-23-9-10)18(20,2)11(17)4-5-13-19(17,3)25-13/h6-7,9,11,13-15H,4-5,8H2,1-3H3/t11-,13+,14+,15-,17+,18-,19+,20+/m0/s1
InChIKeyMXCWFIORGFVJPA-VELVDXENSA-N
MW342.39 g/mol
LogP3.05
Rot. Bonds1

About (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione

(1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione (PubChem CID 102106051) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione.

Molecular Properties

Compound Name(1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione
PubChem CID102106051
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione
SMILESC[C@]12[C@@H]3[C@@H](c4ccoc4)OC(=O)[C@@]31C(=O)C[C@]1(C)[C@@H]2CC[C@H]2O[C@]21C
InChIInChI=1S/C20H22O5/c1-17-8-12(21)20-15(14(24-16(20)22)10-6-7-23-9-10)18(20,2)11(17)4-5-13-19(17,3)25-13/h6-7,9,11,13-15H,4-5,8H2,1-3H3/t11-,13+,14+,15-,17+,18-,19+,20+/m0/s1
InChIKeyMXCWFIORGFVJPA-VELVDXENSA-N
XLogP3.05
TPSA69.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,5S,6S,9R,10S,11S,12S)-6-chloro-12-(furan-3-yl)-5-hydroxy-4,5,10-trimethyl-13-oxatetracyclo[8.4.0.01,11.04,9]tetradecane-2,14-dione
CID 102106052
(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione
CID 132541627
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
(1R,2R,4S,7S,8S,10S,11R,12R,13S,16R)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
CID 38351506
(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
7-(furan-3-yl)-18,20-dihydroxy-20-methoxy-1,12,17,17-tetramethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,19-trione
CID 163032412
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
(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
7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16,20-trione
CID 74192889
[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
CID 163185386
(1R,4R,6S,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
CID 24799849
4'-(furan-3-ylmethyl)-3a-hydroxy-5,7a,7b-trimethylspiro[2,3,5,6-tetrahydro-1aH-naphtho[1,2-b]oxirene-4,3'-oxetane]-2',7-dione
CID 162890220

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione?
The IUPAC name of (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione (CID 102106051) is (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione.
What is the SMILES notation for (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione?
The canonical SMILES for (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione is C[C@]12[C@@H]3[C@@H](c4ccoc4)OC(=O)[C@@]31C(=O)C[C@]1(C)[C@@H]2CC[C@H]2O[C@]21C.
What is the InChIKey of (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione?
The InChIKey is MXCWFIORGFVJPA-VELVDXENSA-N. The full InChI is InChI=1S/C20H22O5/c1-17-8-12(21)20-15(14(24-16(20)22)10-6-7-23-9-10)18(20,2)11(17)4-5-13-19(17,3)25-13/h6-7,9,11,13-15H,4-5,8H2,1-3H3/t11-,13+,14+,15-,17+,18-,19+,20+/m0/s1.
What are the key properties of (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione?
(1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione has a molecular weight of 342.39 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,7S,10R,11S,13R)-4-(furan-3-yl)-2,10,11-trimethyl-5,12-dioxapentacyclo[8.5.0.02,7.03,7.011,13]pentadecane-6,8-dione is sourced from PubChem (CID 102106051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).