(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

C22H18O5 — CID 11100534

IUPAC(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
SMILESCOc1ccc(OC)c2cc3c(cc12)C(=O)c1occ2c1[C@@]3(C)CCC2=O
InChIInChI=1S/C22H18O5/c1-22-7-6-16(23)14-10-27-21(19(14)22)20(24)13-8-11-12(9-15(13)22)18(26-3)5-4-17(11)25-2/h4-5,8-10H,6-7H2,1-3H3/t22-/m0/s1
InChIKeyHJGVPGQUGOEPRF-QFIPXVFZSA-N
MW362.38 g/mol
LogP4.28
Rot. Bonds2

About (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

(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 (PubChem CID 11100534) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11100534
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name(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
SMILESCOc1ccc(OC)c2cc3c(cc12)C(=O)c1occ2c1[C@@]3(C)CCC2=O
InChIInChI=1S/C22H18O5/c1-22-7-6-16(23)14-10-27-21(19(14)22)20(24)13-8-11-12(9-15(13)22)18(26-3)5-4-17(11)25-2/h4-5,8-10H,6-7H2,1-3H3/t22-/m0/s1
InChIKeyHJGVPGQUGOEPRF-QFIPXVFZSA-N
XLogP4.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(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
[(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
(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,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
(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
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
(8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate
CID 75309310
5,7-dimethoxy-1,2-dihydrocyclopenta[a]naphthalen-3-one
CID 15573852
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OC)c2cc3c(cc12)C(=O)c1occ2c1[C@@]3(C)CCC2=O.
What is the InChIKey of (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?
The InChIKey is HJGVPGQUGOEPRF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18O5/c1-22-7-6-16(23)14-10-27-21(19(14)22)20(24)13-8-11-12(9-15(13)22)18(26-3)5-4-17(11)25-2/h4-5,8-10H,6-7H2,1-3H3/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.38 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11100534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).