(1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol

C17H28O2 — CID 23230037

IUPAC(1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol
SMILESC[C@H]1CC2=C[C@@H]3C[C@@](C)(C[C@@H]1O)[C@@H]2[C@@H]3OC(C)(C)C
InChIInChI=1S/C17H28O2/c1-10-6-11-7-12-8-17(5,9-13(10)18)14(11)15(12)19-16(2,3)4/h7,10,12-15,18H,6,8-9H2,1-5H3/t10-,12+,13-,14-,15+,17-/m0/s1
InChIKeyXHDFYIGISNLABR-NMBQJPEOSA-N
MW264.41 g/mol
LogP3.54
Rot. Bonds1

About (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol

(1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol (PubChem CID 23230037) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol.

Molecular Properties

Compound Name(1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol
PubChem CID23230037
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol
SMILESC[C@H]1CC2=C[C@@H]3C[C@@](C)(C[C@@H]1O)[C@@H]2[C@@H]3OC(C)(C)C
InChIInChI=1S/C17H28O2/c1-10-6-11-7-12-8-17(5,9-13(10)18)14(11)15(12)19-16(2,3)4/h7,10,12-15,18H,6,8-9H2,1-5H3/t10-,12+,13-,14-,15+,17-/m0/s1
InChIKeyXHDFYIGISNLABR-NMBQJPEOSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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8-Acoren-3,11-diol
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CID 162983645
(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol
CID 163083366
4a-methylene-17-methyl-A-homo-B,19-dinorandrost-9-ene-3,17-diol
CID 126867
(1R,2S,5R,6S,8R)-1,4,6,8-tetramethyl-10-oxatricyclo[4.4.0.02,8]dec-3-en-5-ol
CID 139122861
(1R,3aR,8S,8aS)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol
CID 58766321
(1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol
CID 71194877
3-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-2-methylidenebutan-1-ol
CID 132234637
(3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol
CID 137403894
(1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol
CID 142946636

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol?
The IUPAC name of (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol (CID 23230037) is (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol.
What is the SMILES notation for (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol?
The canonical SMILES for (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol is C[C@H]1CC2=C[C@@H]3C[C@@](C)(C[C@@H]1O)[C@@H]2[C@@H]3OC(C)(C)C.
What is the InChIKey of (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol?
The InChIKey is XHDFYIGISNLABR-NMBQJPEOSA-N. The full InChI is InChI=1S/C17H28O2/c1-10-6-11-7-12-8-17(5,9-13(10)18)14(11)15(12)19-16(2,3)4/h7,10,12-15,18H,6,8-9H2,1-5H3/t10-,12+,13-,14-,15+,17-/m0/s1.
What are the key properties of (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol?
(1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol has a molecular weight of 264.41 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]tricyclo[6.2.1.03,9]undec-8(11)-en-5-ol is sourced from PubChem (CID 23230037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).