13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol

C20H22O5 — CID 162917935

IUPAC13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol
SMILESCc1c(O)cc2c3c1OC(C)(C)C(O)C3c1ccc(O)c(O)c1CC2
InChIInChI=1S/C20H22O5/c1-9-14(22)8-10-4-5-12-11(6-7-13(21)17(12)23)16-15(10)18(9)25-20(2,3)19(16)24/h6-8,16,19,21-24H,4-5H2,1-3H3
InChIKeyDHRCRPRUHZMPFM-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.87
Rot. Bonds

About 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol

13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol (PubChem CID 162917935) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol.

Molecular Properties

Compound Name13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol
PubChem CID162917935
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol
SMILESCc1c(O)cc2c3c1OC(C)(C)C(O)C3c1ccc(O)c(O)c1CC2
InChIInChI=1S/C20H22O5/c1-9-14(22)8-10-4-5-12-11(6-7-13(21)17(12)23)16-15(10)18(9)25-20(2,3)19(16)24/h6-8,16,19,21-24H,4-5H2,1-3H3
InChIKeyDHRCRPRUHZMPFM-UHFFFAOYSA-N
XLogP2.87
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol with MolForge

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Related Compounds

(6-acetyloxy-12-hydroxy-13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaen-5-yl) acetate
CID 11647219
2-methylbicyclo[4.2.0]octa-1,3,5-triene-3,4-diol
CID 158885304
2,2,4,6,7-pentamethyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-3H-1-benzofuran-5-ol
CID 22238256
2,2-dimethyl-3,4-dihydrobenzo[h]chromene-3,6-diol
CID 11964203
(1R)-1,2-dimethyl-3,4-dihydro-1H-isoquinoline-5,6-diol
CID 53481438
(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
(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl) acetate
CID 70637977
(2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 102055999
(1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol
CID 102430306
(3S)-3-amino-7-methyl-2,3-dihydro-1-benzofuran-6-ol
CID 130738460
(3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
CID 10040370
5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10,13-tetraen-10-ol
CID 66862030

Frequently Asked Questions

What is the IUPAC name of 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol?
The IUPAC name of 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol (CID 162917935) is 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol.
What is the SMILES notation for 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol?
The canonical SMILES for 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol is Cc1c(O)cc2c3c1OC(C)(C)C(O)C3c1ccc(O)c(O)c1CC2.
What is the InChIKey of 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol?
The InChIKey is DHRCRPRUHZMPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-9-14(22)8-10-4-5-12-11(6-7-13(21)17(12)23)16-15(10)18(9)25-20(2,3)19(16)24/h6-8,16,19,21-24H,4-5H2,1-3H3.
What are the key properties of 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol?
13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol has a molecular weight of 342.39 g/mol, XLogP of 2.87, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12,17-tetrol is sourced from PubChem (CID 162917935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).