(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione

C22H18O8 — CID 101285694

IUPAC(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione
SMILESCC(O)c1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1OC(=O)C[C@@H]1O[C@H]3C
InChIInChI=1S/C22H18O8/c1-7(23)9-4-3-5-10-14(9)20(27)16-15(18(10)25)21(28)17-13(19(16)26)8(2)29-11-6-12(24)30-22(11)17/h3-5,7-8,11,22-23,26,28H,6H2,1-2H3/t7?,8-,11-,22+/m0/s1
InChIKeyCIVDMICROXQXLC-KHTJLTNQSA-N
MW410.38 g/mol
LogP2.37
Rot. Bonds1

About (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione

(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione (PubChem CID 101285694) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione.

Molecular Properties

Compound Name(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione
PubChem CID101285694
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione
SMILESCC(O)c1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1OC(=O)C[C@@H]1O[C@H]3C
InChIInChI=1S/C22H18O8/c1-7(23)9-4-3-5-10-14(9)20(27)16-15(18(10)25)21(28)17-13(19(16)26)8(2)29-11-6-12(24)30-22(11)17/h3-5,7-8,11,22-23,26,28H,6H2,1-2H3/t7?,8-,11-,22+/m0/s1
InChIKeyCIVDMICROXQXLC-KHTJLTNQSA-N
XLogP2.37
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione with MolForge

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Related Compounds

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(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
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(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 102159759
(13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
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(7S,11S,13S)-5,15,19-trihydroxy-23-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
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5-(1-hydroxyethyl)-4-methoxy-1-methylanthracene-9,10-dione
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(17R)-5-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
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Frequently Asked Questions

What is the IUPAC name of (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione?
The IUPAC name of (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione (CID 101285694) is (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione.
What is the SMILES notation for (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione?
The canonical SMILES for (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione is CC(O)c1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1OC(=O)C[C@@H]1O[C@H]3C.
What is the InChIKey of (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione?
The InChIKey is CIVDMICROXQXLC-KHTJLTNQSA-N. The full InChI is InChI=1S/C22H18O8/c1-7(23)9-4-3-5-10-14(9)20(27)16-15(18(10)25)21(28)17-13(19(16)26)8(2)29-11-6-12(24)30-22(11)17/h3-5,7-8,11,22-23,26,28H,6H2,1-2H3/t7?,8-,11-,22+/m0/s1.
What are the key properties of (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione?
(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione has a molecular weight of 410.38 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione is sourced from PubChem (CID 101285694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).