(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

C20H16O7 — CID 162964621

IUPAC(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
SMILESC[C@@]12CCC[C@@H](Oc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4=O)O2
InChIInChI=1S/C20H16O7/c1-20-4-2-3-13(27-20)26-12-7-10-15(19(25)16(12)20)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,13,21-22,25H,2-4H2,1H3/t13-,20+/m0/s1
InChIKeyWYMFAQZYKTWISK-RNODOKPDSA-N
MW368.34 g/mol
LogP2.71
Rot. Bonds

About (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione (PubChem CID 162964621) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione.

Molecular Properties

Compound Name(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
PubChem CID162964621
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
SMILESC[C@@]12CCC[C@@H](Oc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4=O)O2
InChIInChI=1S/C20H16O7/c1-20-4-2-3-13(27-20)26-12-7-10-15(19(25)16(12)20)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,13,21-22,25H,2-4H2,1H3/t13-,20+/m0/s1
InChIKeyWYMFAQZYKTWISK-RNODOKPDSA-N
XLogP2.71
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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CID 10642118
(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione
CID 162914115
3,7,8,9-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
CID 163087354
(1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163064388
3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163003889
[2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate
CID 162849059
(17S)-3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 165359352
(1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 102489275
(2R)-5,7-dihydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 162891520
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione
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CID 38357215

Frequently Asked Questions

What is the IUPAC name of (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?
The IUPAC name of (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione (CID 162964621) is (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione.
What is the SMILES notation for (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?
The canonical SMILES for (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione is C[C@@]12CCC[C@@H](Oc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4=O)O2.
What is the InChIKey of (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?
The InChIKey is WYMFAQZYKTWISK-RNODOKPDSA-N. The full InChI is InChI=1S/C20H16O7/c1-20-4-2-3-13(27-20)26-12-7-10-15(19(25)16(12)20)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,13,21-22,25H,2-4H2,1H3/t13-,20+/m0/s1.
What are the key properties of (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?
(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione has a molecular weight of 368.34 g/mol, XLogP of 2.71, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione is sourced from PubChem (CID 162964621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).