[(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate

C17H28O4 — CID 11323939

IUPAC[(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H28O4/c1-10(2)15-7-6-11(3)8-14(21-13(5)18)9-12(4)16(19)17(15)20/h8,10,14-17,19-20H,4,6-7,9H2,1-3,5H3/b11-8+/t14-,15-,16+,17+/m0/s1
InChIKeySNKIOBXXYUFHJB-ISFSCYEMSA-N
MW296.41 g/mol
LogP2.60
Rot. Bonds2

About [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate

[(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate (PubChem CID 11323939) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate
PubChem CID11323939
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H28O4/c1-10(2)15-7-6-11(3)8-14(21-13(5)18)9-12(4)16(19)17(15)20/h8,10,14-17,19-20H,4,6-7,9H2,1-3,5H3/b11-8+/t14-,15-,16+,17+/m0/s1
InChIKeySNKIOBXXYUFHJB-ISFSCYEMSA-N
XLogP2.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate?
The IUPAC name of [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate (CID 11323939) is [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate?
The canonical SMILES for [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate is C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate?
The InChIKey is SNKIOBXXYUFHJB-ISFSCYEMSA-N. The full InChI is InChI=1S/C17H28O4/c1-10(2)15-7-6-11(3)8-14(21-13(5)18)9-12(4)16(19)17(15)20/h8,10,14-17,19-20H,4,6-7,9H2,1-3,5H3/b11-8+/t14-,15-,16+,17+/m0/s1.
What are the key properties of [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate?
[(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl] acetate is sourced from PubChem (CID 11323939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).