(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

C21H24O5 — CID 508025

IUPAC(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
SMILESCO[C@H]1c2c(c3c(c4c(C)cc(=O)oc24)OC(C)(C)C=C3)O[C@H](C)[C@H]1C
InChIInChI=1S/C21H24O5/c1-10-9-14(22)25-20-15(10)19-13(7-8-21(4,5)26-19)18-16(20)17(23-6)11(2)12(3)24-18/h7-9,11-12,17H,1-6H3/t11-,12-,17-/m1/s1
InChIKeyNEHHJJDJNPBYJK-PSTGCABASA-N
MW356.42 g/mol
LogP4.39
Rot. Bonds1

About (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one (PubChem CID 508025) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one.

Molecular Properties

Compound Name(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
PubChem CID508025
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
SMILESCO[C@H]1c2c(c3c(c4c(C)cc(=O)oc24)OC(C)(C)C=C3)O[C@H](C)[C@H]1C
InChIInChI=1S/C21H24O5/c1-10-9-14(22)25-20-15(10)19-13(7-8-21(4,5)26-19)18-16(20)17(23-6)11(2)12(3)24-18/h7-9,11-12,17H,1-6H3/t11-,12-,17-/m1/s1
InChIKeyNEHHJJDJNPBYJK-PSTGCABASA-N
XLogP4.39
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one?
The IUPAC name of (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one (CID 508025) is (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one.
What is the SMILES notation for (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one?
The canonical SMILES for (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one is CO[C@H]1c2c(c3c(c4c(C)cc(=O)oc24)OC(C)(C)C=C3)O[C@H](C)[C@H]1C.
What is the InChIKey of (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one?
The InChIKey is NEHHJJDJNPBYJK-PSTGCABASA-N. The full InChI is InChI=1S/C21H24O5/c1-10-9-14(22)25-20-15(10)19-13(7-8-21(4,5)26-19)18-16(20)17(23-6)11(2)12(3)24-18/h7-9,11-12,17H,1-6H3/t11-,12-,17-/m1/s1.
What are the key properties of (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one?
(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one has a molecular weight of 356.42 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one is sourced from PubChem (CID 508025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).