(1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol

C15H22O3 — CID 156582658

IUPAC(1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol
SMILESC=C(C)[C@@]12C[C@@H]3[C@@](C)(CC=C[C@]3(CO)O1)C[C@@H]2O
InChIInChI=1S/C15H22O3/c1-10(2)15-7-11-13(3,8-12(15)17)5-4-6-14(11,9-16)18-15/h4,6,11-12,16-17H,1,5,7-9H2,2-3H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyGUWGITAYEAJOST-GZBLMMOJSA-N
MW250.34 g/mol
LogP1.80
Rot. Bonds2

About (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol

(1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol (PubChem CID 156582658) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol.

Molecular Properties

Compound Name(1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol
PubChem CID156582658
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol
SMILESC=C(C)[C@@]12C[C@@H]3[C@@](C)(CC=C[C@]3(CO)O1)C[C@@H]2O
InChIInChI=1S/C15H22O3/c1-10(2)15-7-11-13(3,8-12(15)17)5-4-6-14(11,9-16)18-15/h4,6,11-12,16-17H,1,5,7-9H2,2-3H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyGUWGITAYEAJOST-GZBLMMOJSA-N
XLogP1.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol?
The IUPAC name of (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol (CID 156582658) is (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol.
What is the SMILES notation for (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol?
The canonical SMILES for (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol is C=C(C)[C@@]12C[C@@H]3[C@@](C)(CC=C[C@]3(CO)O1)C[C@@H]2O.
What is the InChIKey of (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol?
The InChIKey is GUWGITAYEAJOST-GZBLMMOJSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)15-7-11-13(3,8-12(15)17)5-4-6-14(11,9-16)18-15/h4,6,11-12,16-17H,1,5,7-9H2,2-3H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol?
(1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol has a molecular weight of 250.34 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,8S,9R)-8-(hydroxymethyl)-4-methyl-1-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undec-6-en-2-ol is sourced from PubChem (CID 156582658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).