(1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol

C17H24O2 — CID 162788233

IUPAC(1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
SMILESCc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H](C(C)C)[C@H]2C1
InChIInChI=1S/C17H24O2/c1-10(2)12-5-6-17(4)9-13(12)16-14(18)7-11(3)8-15(16)19-17/h7-8,10,12-13,18H,5-6,9H2,1-4H3/t12-,13-,17+/m1/s1
InChIKeyMXMBNQJGJFSEPP-XNJGSVPQSA-N
MW260.38 g/mol
LogP4.39
Rot. Bonds1

About (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol

(1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol (PubChem CID 162788233) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
PubChem CID162788233
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
SMILESCc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H](C(C)C)[C@H]2C1
InChIInChI=1S/C17H24O2/c1-10(2)12-5-6-17(4)9-13(12)16-14(18)7-11(3)8-15(16)19-17/h7-8,10,12-13,18H,5-6,9H2,1-4H3/t12-,13-,17+/m1/s1
InChIKeyMXMBNQJGJFSEPP-XNJGSVPQSA-N
XLogP4.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The IUPAC name of (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol (CID 162788233) is (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol.
What is the SMILES notation for (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The canonical SMILES for (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol is Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H](C(C)C)[C@H]2C1.
What is the InChIKey of (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The InChIKey is MXMBNQJGJFSEPP-XNJGSVPQSA-N. The full InChI is InChI=1S/C17H24O2/c1-10(2)12-5-6-17(4)9-13(12)16-14(18)7-11(3)8-15(16)19-17/h7-8,10,12-13,18H,5-6,9H2,1-4H3/t12-,13-,17+/m1/s1.
What are the key properties of (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
(1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol has a molecular weight of 260.38 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol is sourced from PubChem (CID 162788233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).