[(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate

C17H26O4 — CID 100982314

IUPAC[(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate
SMILESC=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](OC(C)=O)C(=C)[C@@H](O)C1
InChIInChI=1S/C17H26O4/c1-10(2)14-8-15(19)11(3)6-7-17(21-13(5)18)12(4)16(20)9-14/h14-17,19-20H,1,3-4,6-9H2,2,5H3/t14-,15+,16-,17+/m0/s1
InChIKeyANADBJSRPFTQQE-VVLHAWIVSA-N
MW294.39 g/mol
LogP2.52
Rot. Bonds2

About [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate

[(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate (PubChem CID 100982314) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate
PubChem CID100982314
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate
SMILESC=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](OC(C)=O)C(=C)[C@@H](O)C1
InChIInChI=1S/C17H26O4/c1-10(2)14-8-15(19)11(3)6-7-17(21-13(5)18)12(4)16(20)9-14/h14-17,19-20H,1,3-4,6-9H2,2,5H3/t14-,15+,16-,17+/m0/s1
InChIKeyANADBJSRPFTQQE-VVLHAWIVSA-N
XLogP2.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.52
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,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate?
The IUPAC name of [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate (CID 100982314) is [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate.
What is the SMILES notation for [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate?
The canonical SMILES for [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate is C=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](OC(C)=O)C(=C)[C@@H](O)C1.
What is the InChIKey of [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate?
The InChIKey is ANADBJSRPFTQQE-VVLHAWIVSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)14-8-15(19)11(3)6-7-17(21-13(5)18)12(4)16(20)9-14/h14-17,19-20H,1,3-4,6-9H2,2,5H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate?
[(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate has a molecular weight of 294.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate is sourced from PubChem (CID 100982314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).