(1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol

C20H20O7 — CID 38354090

IUPAC(1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol
SMILESCC1(C)Oc2cc3c(cc2[C@H](O)[C@H]1O)[C@H]1COc2c(ccc(O)c2O)[C@H]1O3
InChIInChI=1S/C20H20O7/c1-20(2)19(24)15(22)10-5-9-11-7-25-18-8(3-4-12(21)16(18)23)17(11)26-13(9)6-14(10)27-20/h3-6,11,15,17,19,21-24H,7H2,1-2H3/t11-,15+,17-,19-/m1/s1
InChIKeyRGIISVKEAPGRAD-LXKZXHBYSA-N
MW372.37 g/mol
LogP2.27
Rot. Bonds

About (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol

(1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol (PubChem CID 38354090) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol.

Molecular Properties

Compound Name(1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol
PubChem CID38354090
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol
SMILESCC1(C)Oc2cc3c(cc2[C@H](O)[C@H]1O)[C@H]1COc2c(ccc(O)c2O)[C@H]1O3
InChIInChI=1S/C20H20O7/c1-20(2)19(24)15(22)10-5-9-11-7-25-18-8(3-4-12(21)16(18)23)17(11)26-13(9)6-14(10)27-20/h3-6,11,15,17,19,21-24H,7H2,1-2H3/t11-,15+,17-,19-/m1/s1
InChIKeyRGIISVKEAPGRAD-LXKZXHBYSA-N
XLogP2.27
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol with MolForge

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Related Compounds

6,6-dimethyl-18-(3-methylbut-2-enyl)-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-ol
CID 163067000
(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 5316887
(1S,13S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 162912586
17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
CID 75227278
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol
CID 13422120
(1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 22296258
5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol
CID 162950378
CID 163865661
CID 163865661
(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol
CID 135066512
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-4-hydroxy-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162930691
(6aR,11aR)-3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol
CID 162852583
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020714

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol?
The IUPAC name of (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol (CID 38354090) is (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol.
What is the SMILES notation for (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol?
The canonical SMILES for (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol is CC1(C)Oc2cc3c(cc2[C@H](O)[C@H]1O)[C@H]1COc2c(ccc(O)c2O)[C@H]1O3.
What is the InChIKey of (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol?
The InChIKey is RGIISVKEAPGRAD-LXKZXHBYSA-N. The full InChI is InChI=1S/C20H20O7/c1-20(2)19(24)15(22)10-5-9-11-7-25-18-8(3-4-12(21)16(18)23)17(11)26-13(9)6-14(10)27-20/h3-6,11,15,17,19,21-24H,7H2,1-2H3/t11-,15+,17-,19-/m1/s1.
What are the key properties of (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol?
(1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol has a molecular weight of 372.37 g/mol, XLogP of 2.27, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol is sourced from PubChem (CID 38354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).