1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one

C42H56O10 — CID 139051625

IUPAC1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one
SMILESCOc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)[C@H]3O[C@H]3[C@@]1(C)O2.COc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)[C@H]3O[C@H]3[C@@]1(C)O2
InChIInChI=1S/2C21H28O5/c2*1-9(2)11-7-12-15-14(24-6)8-13(22)16(17(23)10(3)4)19(15)26-21(12,5)20-18(11)25-20/h2*8-12,18,20,22H,7H2,1-6H3/t2*11-,12-,18-,20-,21+/m11/s1
InChIKeyWBDJHCXXIBCPIC-FDBKNSNFSA-N
MW720.90 g/mol
LogP7.84
Rot. Bonds8

About 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one

1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one (PubChem CID 139051625) has the molecular formula C42H56O10 and a molecular weight of 720.90 g/mol. Its IUPAC name is 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one
PubChem CID139051625
Molecular FormulaC42H56O10
Molecular Weight720.90 g/mol
Exact Mass720.39
IUPAC Name1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one
SMILESCOc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)[C@H]3O[C@H]3[C@@]1(C)O2.COc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)[C@H]3O[C@H]3[C@@]1(C)O2
InChIInChI=1S/2C21H28O5/c2*1-9(2)11-7-12-15-14(24-6)8-13(22)16(17(23)10(3)4)19(15)26-21(12,5)20-18(11)25-20/h2*8-12,18,20,22H,7H2,1-6H3/t2*11-,12-,18-,20-,21+/m11/s1
InChIKeyWBDJHCXXIBCPIC-FDBKNSNFSA-N
XLogP7.84
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one (CID 139051625) is 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one is COc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)[C@H]3O[C@H]3[C@@]1(C)O2.COc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)[C@H]3O[C@H]3[C@@]1(C)O2.
What is the InChIKey of 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one?
The InChIKey is WBDJHCXXIBCPIC-FDBKNSNFSA-N. The full InChI is InChI=1S/2C21H28O5/c2*1-9(2)11-7-12-15-14(24-6)8-13(22)16(17(23)10(3)4)19(15)26-21(12,5)20-18(11)25-20/h2*8-12,18,20,22H,7H2,1-6H3/t2*11-,12-,18-,20-,21+/m11/s1.
What are the key properties of 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one?
1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one has a molecular weight of 720.90 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S,10R,12R,13R)-5-hydroxy-3-methoxy-9-methyl-13-propan-2-yl-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradeca-2,4,6-trien-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 139051625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).