1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one

C19H22O6 — CID 173489953

IUPAC1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one
SMILESC=CC1=C2C(C)=CC(O)=C(O)/C=C(\C)CC2(O)COC1=C(O)C(C)=O
InChIInChI=1S/C19H22O6/c1-5-13-16-11(3)7-15(22)14(21)6-10(2)8-19(16,24)9-25-18(13)17(23)12(4)20/h5-7,21-24H,1,8-9H2,2-4H3/b10-6+,11-7?,15-14?,18-17?
InChIKeyNJYBUJIPTHLBLF-CJWDVTAZSA-N
MW346.38 g/mol
LogP3.21
Rot. Bonds2

About 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one

1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one (PubChem CID 173489953) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one
PubChem CID173489953
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one
SMILESC=CC1=C2C(C)=CC(O)=C(O)/C=C(\C)CC2(O)COC1=C(O)C(C)=O
InChIInChI=1S/C19H22O6/c1-5-13-16-11(3)7-15(22)14(21)6-10(2)8-19(16,24)9-25-18(13)17(23)12(4)20/h5-7,21-24H,1,8-9H2,2-4H3/b10-6+,11-7?,15-14?,18-17?
InChIKeyNJYBUJIPTHLBLF-CJWDVTAZSA-N
XLogP3.21
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one (CID 173489953) is 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one is C=CC1=C2C(C)=CC(O)=C(O)/C=C(\C)CC2(O)COC1=C(O)C(C)=O.
What is the InChIKey of 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one?
The InChIKey is NJYBUJIPTHLBLF-CJWDVTAZSA-N. The full InChI is InChI=1S/C19H22O6/c1-5-13-16-11(3)7-15(22)14(21)6-10(2)8-19(16,24)9-25-18(13)17(23)12(4)20/h5-7,21-24H,1,8-9H2,2-4H3/b10-6+,11-7?,15-14?,18-17?.
What are the key properties of 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one?
1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one has a molecular weight of 346.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one is sourced from PubChem (CID 173489953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).