[(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate

C17H26O3 — CID 162935541

IUPAC[(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2C(CO)=CC[C@@]1(C)[C@@]1(C)CCC[C@@]21C
InChIInChI=1S/C17H26O3/c1-11(19)20-14-13-12(10-18)6-9-16(14,3)17(4)8-5-7-15(13,17)2/h6,13-14,18H,5,7-10H2,1-4H3/t13-,14-,15-,16+,17-/m0/s1
InChIKeyUMDDYZUNWWFMAF-VIQHNZTISA-N
MW278.39 g/mol
LogP3.07
Rot. Bonds2

About [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate

[(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate (PubChem CID 162935541) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate
PubChem CID162935541
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2C(CO)=CC[C@@]1(C)[C@@]1(C)CCC[C@@]21C
InChIInChI=1S/C17H26O3/c1-11(19)20-14-13-12(10-18)6-9-16(14,3)17(4)8-5-7-15(13,17)2/h6,13-14,18H,5,7-10H2,1-4H3/t13-,14-,15-,16+,17-/m0/s1
InChIKeyUMDDYZUNWWFMAF-VIQHNZTISA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Adametacorenol A
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Antrodin C
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[(1R,3aR,5Z,8S,9E,12aR)-1-hydroxy-6-(hydroxymethyl)-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
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[(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate
CID 162958544
[(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate
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5-[5-Hydroxy-4-(3-hydroxyoct-1-enyl)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
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2-[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
CID 162938654
[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
CID 163071622
[(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate
CID 163116122

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate?
The IUPAC name of [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate (CID 162935541) is [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate.
What is the SMILES notation for [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate?
The canonical SMILES for [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate is CC(=O)O[C@H]1[C@@H]2C(CO)=CC[C@@]1(C)[C@@]1(C)CCC[C@@]21C.
What is the InChIKey of [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate?
The InChIKey is UMDDYZUNWWFMAF-VIQHNZTISA-N. The full InChI is InChI=1S/C17H26O3/c1-11(19)20-14-13-12(10-18)6-9-16(14,3)17(4)8-5-7-15(13,17)2/h6,13-14,18H,5,7-10H2,1-4H3/t13-,14-,15-,16+,17-/m0/s1.
What are the key properties of [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate?
[(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate is sourced from PubChem (CID 162935541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).