(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

C20H18O4 — CID 162842294

IUPAC(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
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)CC[C@H]3O
InChIInChI=1S/C20H18O4/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/h7-9,15,21H,2-6H2,1H3/t15-,20+/m1/s1
InChIKeyUSTUKABVQWCJTJ-QRWLVFNGSA-N
MW322.36 g/mol
LogP3.48
Rot. Bonds

About (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

(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 (PubChem CID 162842294) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162842294
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(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
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)CC[C@H]3O
InChIInChI=1S/C20H18O4/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/h7-9,15,21H,2-6H2,1H3/t15-,20+/m1/s1
InChIKeyUSTUKABVQWCJTJ-QRWLVFNGSA-N
XLogP3.48
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
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)-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
(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
(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-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 44585470

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)CC[C@H]3O.
What is the InChIKey of (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?
The InChIKey is USTUKABVQWCJTJ-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H18O4/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/h7-9,15,21H,2-6H2,1H3/t15-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 322.36 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162842294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).