(1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one

C20H20O4 — CID 162917601

IUPAC(1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one
SMILESC[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)[C@@H](O)CC[C@@H]3O
InChIInChI=1S/C20H20O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h7-9,15-16,21-22H,2-6H2,1H3/t15-,16-,20+/m0/s1
InChIKeyYEQHKVXERJLAFI-TWOQFEAHSA-N
MW324.38 g/mol
LogP3.33
Rot. Bonds

About (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one

(1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one (PubChem CID 162917601) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one.

Molecular Properties

Compound Name(1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one
PubChem CID162917601
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one
SMILESC[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)[C@@H](O)CC[C@@H]3O
InChIInChI=1S/C20H20O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h7-9,15-16,21-22H,2-6H2,1H3/t15-,16-,20+/m0/s1
InChIKeyYEQHKVXERJLAFI-TWOQFEAHSA-N
XLogP3.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one with MolForge

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Related Compounds

(1S,8R)-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,12-dione
CID 162842294
(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione
CID 10761566
[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate
CID 162974637
(1R)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
CID 166446666
(1S,5S,8R)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-12,17-dione
CID 162943331
17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
CID 163112052
(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
CID 11791995
(1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid
CID 163154470
5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 14215812
(1S)-5,8-dimethoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 11100534
7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone
CID 74052407
(6R)-1,1,4,4-tetramethyl-3,6,7,8,9,10-hexahydro-2H-cyclohepta[b]naphthalen-6-ol
CID 104889645

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one?
The IUPAC name of (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one (CID 162917601) is (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one.
What is the SMILES notation for (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one?
The canonical SMILES for (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one is C[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)[C@@H](O)CC[C@@H]3O.
What is the InChIKey of (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one?
The InChIKey is YEQHKVXERJLAFI-TWOQFEAHSA-N. The full InChI is InChI=1S/C20H20O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h7-9,15-16,21-22H,2-6H2,1H3/t15-,16-,20+/m0/s1.
What are the key properties of (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one?
(1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one has a molecular weight of 324.38 g/mol, XLogP of 3.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one is sourced from PubChem (CID 162917601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).