[(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate

C22H32O6 — CID 56834492

IUPAC[(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate
SMILESC=C1C[C@@H]2C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@H]1OC(C)=O)C(=O)O2
InChIInChI=1S/C22H32O6/c1-14(2)22(26)9-6-17-13-18(28-20(17)24)12-15(3)19(27-16(4)23)7-8-21(5,25)10-11-22/h10-11,13-14,18-19,25-26H,3,6-9,12H2,1-2,4-5H3/b11-10+/t18-,19-,21+,22-/m1/s1
InChIKeyRSJMCYXPPOHMKE-GWXVYRPJSA-N
MW392.49 g/mol
LogP2.98
Rot. Bonds2

About [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate

[(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate (PubChem CID 56834492) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate.

Molecular Properties

Compound Name[(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate
PubChem CID56834492
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate
SMILESC=C1C[C@@H]2C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@H]1OC(C)=O)C(=O)O2
InChIInChI=1S/C22H32O6/c1-14(2)22(26)9-6-17-13-18(28-20(17)24)12-15(3)19(27-16(4)23)7-8-21(5,25)10-11-22/h10-11,13-14,18-19,25-26H,3,6-9,12H2,1-2,4-5H3/b11-10+/t18-,19-,21+,22-/m1/s1
InChIKeyRSJMCYXPPOHMKE-GWXVYRPJSA-N
XLogP2.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate?
The IUPAC name of [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate (CID 56834492) is [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate.
What is the SMILES notation for [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate?
The canonical SMILES for [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate is C=C1C[C@@H]2C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@H]1OC(C)=O)C(=O)O2.
What is the InChIKey of [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate?
The InChIKey is RSJMCYXPPOHMKE-GWXVYRPJSA-N. The full InChI is InChI=1S/C22H32O6/c1-14(2)22(26)9-6-17-13-18(28-20(17)24)12-15(3)19(27-16(4)23)7-8-21(5,25)10-11-22/h10-11,13-14,18-19,25-26H,3,6-9,12H2,1-2,4-5H3/b11-10+/t18-,19-,21+,22-/m1/s1.
What are the key properties of [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate?
[(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate has a molecular weight of 392.49 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate is sourced from PubChem (CID 56834492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).