[(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol

C15H22O3 — CID 14433052

IUPAC[(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol
SMILESC[C@]1(CO)CCC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43
InChIInChI=1S/C15H22O3/c1-14(8-16)5-2-6-15-9-18-13-12(15)10(7-17-13)3-4-11(14)15/h3,11-13,16H,2,4-9H2,1H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyVNQZAZXRYYZGBO-NJVJYBDUSA-N
MW250.34 g/mol
LogP2.10
Rot. Bonds1

About [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol

[(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol (PubChem CID 14433052) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol.

Molecular Properties

Compound Name[(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol
PubChem CID14433052
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol
SMILESC[C@]1(CO)CCC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43
InChIInChI=1S/C15H22O3/c1-14(8-16)5-2-6-15-9-18-13-12(15)10(7-17-13)3-4-11(14)15/h3,11-13,16H,2,4-9H2,1H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyVNQZAZXRYYZGBO-NJVJYBDUSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.10
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

[(1R,4aS,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 100956191
(1S,2S,6S,12R,14R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-diol
CID 162849930
(1R,5aS,6R,9R,9aS,9bS)-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
CID 15764841
(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a-(hydroxymethyl)-1,7-dimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 162979013
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579
(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadeca-3,8-diene-2,14-dione
CID 11334451
(1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
CID 38351872
[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66641667
(1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 132916746
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 177497802
5-[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 85317777
[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
CID 11994181

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol?
The IUPAC name of [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol (CID 14433052) is [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol.
What is the SMILES notation for [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol?
The canonical SMILES for [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol is C[C@]1(CO)CCC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43.
What is the InChIKey of [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol?
The InChIKey is VNQZAZXRYYZGBO-NJVJYBDUSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(8-16)5-2-6-15-9-18-13-12(15)10(7-17-13)3-4-11(14)15/h3,11-13,16H,2,4-9H2,1H3/t11-,12+,13+,14+,15+/m0/s1.
What are the key properties of [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol?
[(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol has a molecular weight of 250.34 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S,12R,15S)-5-methyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-5-yl]methanol is sourced from PubChem (CID 14433052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).