(1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione

C21H26O6 — CID 11349324

IUPAC(1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C21H26O6/c1-9-7-12(25-5)18(23)20(3)11(9)8-13-21(4)14(19(24)27-13)10(2)16(26-6)15(22)17(20)21/h7,9,11,13-14,17H,8H2,1-6H3/t9-,11+,13-,14-,17-,20+,21+/m1/s1
InChIKeyVLAUFERERFJAAU-PQUVDFDKSA-N
MW374.43 g/mol
LogP2.43
Rot. Bonds2

About (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione

(1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione (PubChem CID 11349324) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione.

Molecular Properties

Compound Name(1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione
PubChem CID11349324
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C21H26O6/c1-9-7-12(25-5)18(23)20(3)11(9)8-13-21(4)14(19(24)27-13)10(2)16(26-6)15(22)17(20)21/h7,9,11,13-14,17H,8H2,1-6H3/t9-,11+,13-,14-,17-,20+,21+/m1/s1
InChIKeyVLAUFERERFJAAU-PQUVDFDKSA-N
XLogP2.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione?
The IUPAC name of (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione (CID 11349324) is (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione.
What is the SMILES notation for (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione?
The canonical SMILES for (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione is COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C.
What is the InChIKey of (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione?
The InChIKey is VLAUFERERFJAAU-PQUVDFDKSA-N. The full InChI is InChI=1S/C21H26O6/c1-9-7-12(25-5)18(23)20(3)11(9)8-13-21(4)14(19(24)27-13)10(2)16(26-6)15(22)17(20)21/h7,9,11,13-14,17H,8H2,1-6H3/t9-,11+,13-,14-,17-,20+,21+/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione?
(1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione has a molecular weight of 374.43 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,12R,16R)-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,11,15-trione is sourced from PubChem (CID 11349324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).