[(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate

C17H28O4 — CID 15381630

IUPAC[(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate
SMILESC=C1CC[C@@H](C(C)C)[C@@H](OC(C)=O)/C=C(\C)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H28O4/c1-10(2)14-7-6-12(4)17(20)15(19)8-11(3)9-16(14)21-13(5)18/h9-10,14-17,19-20H,4,6-8H2,1-3,5H3/b11-9+/t14-,15+,16-,17+/m0/s1
InChIKeyOXSNOTQALHXZEE-RVDXMTQWSA-N
MW296.41 g/mol
LogP2.60
Rot. Bonds2

About [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate

[(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate (PubChem CID 15381630) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate
PubChem CID15381630
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate
SMILESC=C1CC[C@@H](C(C)C)[C@@H](OC(C)=O)/C=C(\C)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H28O4/c1-10(2)14-7-6-12(4)17(20)15(19)8-11(3)9-16(14)21-13(5)18/h9-10,14-17,19-20H,4,6-8H2,1-3,5H3/b11-9+/t14-,15+,16-,17+/m0/s1
InChIKeyOXSNOTQALHXZEE-RVDXMTQWSA-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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Related Compounds

Dactyloditerpenol Acetate
CID 72946112
(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
[(1Z,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl]methyl acetate
CID 10685375
[(1E,3S,4R,7E,12R)-3-acetyloxy-12-hydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
CID 44480983
(1R,3E,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 15923085
(1R,3E,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 44369815
[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
CID 16681370
[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
CID 16681371
Actinopolysporin A
CID 54671994
Stachatranone B
CID 145721048
Vitetrifolin E
CID 11143042

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate?
The IUPAC name of [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate (CID 15381630) is [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate?
The canonical SMILES for [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate is C=C1CC[C@@H](C(C)C)[C@@H](OC(C)=O)/C=C(\C)C[C@@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate?
The InChIKey is OXSNOTQALHXZEE-RVDXMTQWSA-N. The full InChI is InChI=1S/C17H28O4/c1-10(2)14-7-6-12(4)17(20)15(19)8-11(3)9-16(14)21-13(5)18/h9-10,14-17,19-20H,4,6-8H2,1-3,5H3/b11-9+/t14-,15+,16-,17+/m0/s1.
What are the key properties of [(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate?
[(1R,2E,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-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,5R,6R,10S)-5,6-dihydroxy-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-en-1-yl] acetate is sourced from PubChem (CID 15381630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).