(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

C30H40O4 — CID 163000585

IUPAC(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O
InChIInChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23-,25-,29-,30-/m1/s1
InChIKeyVJNOAOVMGNCSPJ-HRGYSHKDSA-N
MW464.65 g/mol
LogP6.63
Rot. Bonds2

About (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (PubChem CID 163000585) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.

Molecular Properties

Compound Name(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
PubChem CID163000585
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O
InChIInChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23-,25-,29-,30-/m1/s1
InChIKeyVJNOAOVMGNCSPJ-HRGYSHKDSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The IUPAC name of (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (CID 163000585) is (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.
What is the SMILES notation for (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The canonical SMILES for (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O.
What is the InChIKey of (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The InChIKey is VJNOAOVMGNCSPJ-HRGYSHKDSA-N. The full InChI is InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23-,25-,29-,30-/m1/s1.
What are the key properties of (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one has a molecular weight of 464.65 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is sourced from PubChem (CID 163000585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).