(1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one

C20H18O3 — CID 23255028

IUPAC(1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one
SMILESCOc1ccc2c(c1)C(=O)[C@]1(C)[C@H]3O[C@H](c4ccccc43)[C@]21C
InChIInChI=1S/C20H18O3/c1-19-15-9-8-11(22-3)10-14(15)16(21)20(19,2)18-13-7-5-4-6-12(13)17(19)23-18/h4-10,17-18H,1-3H3/t17-,18+,19+,20-/m1/s1
InChIKeyMALFJKXCQPSIDY-FUMNGEBKSA-N
MW306.36 g/mol
LogP3.98
Rot. Bonds1

About (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one

(1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one (PubChem CID 23255028) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one.

Molecular Properties

Compound Name(1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one
PubChem CID23255028
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one
SMILESCOc1ccc2c(c1)C(=O)[C@]1(C)[C@H]3O[C@H](c4ccccc43)[C@]21C
InChIInChI=1S/C20H18O3/c1-19-15-9-8-11(22-3)10-14(15)16(21)20(19,2)18-13-7-5-4-6-12(13)17(19)23-18/h4-10,17-18H,1-3H3/t17-,18+,19+,20-/m1/s1
InChIKeyMALFJKXCQPSIDY-FUMNGEBKSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one?
The IUPAC name of (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one (CID 23255028) is (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one.
What is the SMILES notation for (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one?
The canonical SMILES for (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one is COc1ccc2c(c1)C(=O)[C@]1(C)[C@H]3O[C@H](c4ccccc43)[C@]21C.
What is the InChIKey of (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one?
The InChIKey is MALFJKXCQPSIDY-FUMNGEBKSA-N. The full InChI is InChI=1S/C20H18O3/c1-19-15-9-8-11(22-3)10-14(15)16(21)20(19,2)18-13-7-5-4-6-12(13)17(19)23-18/h4-10,17-18H,1-3H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one?
(1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one has a molecular weight of 306.36 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10S,11S)-6-methoxy-2,10-dimethyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one is sourced from PubChem (CID 23255028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).