(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one

C20H18O5 — CID 163096187

IUPAC(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
SMILESCOc1cccc2c1[C@H]1Oc3ccc4c(c3[C@@H]2O1)C(=O)C[C@@](C)(O)C4
InChIInChI=1S/C20H18O5/c1-20(22)8-10-6-7-14-17(15(10)12(21)9-20)18-11-4-3-5-13(23-2)16(11)19(24-14)25-18/h3-7,18-19,22H,8-9H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyISGQBJQUSREOJM-AABGKKOBSA-N
MW338.36 g/mol
LogP3.09
Rot. Bonds1

About (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one

(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one (PubChem CID 163096187) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one.

Molecular Properties

Compound Name(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
PubChem CID163096187
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
SMILESCOc1cccc2c1[C@H]1Oc3ccc4c(c3[C@@H]2O1)C(=O)C[C@@](C)(O)C4
InChIInChI=1S/C20H18O5/c1-20(22)8-10-6-7-14-17(15(10)12(21)9-20)18-11-4-3-5-13(23-2)16(11)19(24-14)25-18/h3-7,18-19,22H,8-9H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyISGQBJQUSREOJM-AABGKKOBSA-N
XLogP3.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one with MolForge

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Related Compounds

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CID 122398139
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CID 139589429
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10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one?
The IUPAC name of (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one (CID 163096187) is (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one.
What is the SMILES notation for (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one?
The canonical SMILES for (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one is COc1cccc2c1[C@H]1Oc3ccc4c(c3[C@@H]2O1)C(=O)C[C@@](C)(O)C4.
What is the InChIKey of (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one?
The InChIKey is ISGQBJQUSREOJM-AABGKKOBSA-N. The full InChI is InChI=1S/C20H18O5/c1-20(22)8-10-6-7-14-17(15(10)12(21)9-20)18-11-4-3-5-13(23-2)16(11)19(24-14)25-18/h3-7,18-19,22H,8-9H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one?
(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one has a molecular weight of 338.36 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one is sourced from PubChem (CID 163096187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).