(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C11H12O2 — CID 10965057

IUPAC(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CO)=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C11H12O2/c12-5-8-4-9-6-1-2-7(3-6)10(9)11(8)13/h1-2,4,6-7,9-10,12H,3,5H2/t6-,7+,9-,10+/m1/s1
InChIKeyRFOGNILKHXAVHA-KDDQHCCQSA-N
MW176.21 g/mol
LogP0.93
Rot. Bonds1

About (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 10965057) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID10965057
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CO)=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C11H12O2/c12-5-8-4-9-6-1-2-7(3-6)10(9)11(8)13/h1-2,4,6-7,9-10,12H,3,5H2/t6-,7+,9-,10+/m1/s1
InChIKeyRFOGNILKHXAVHA-KDDQHCCQSA-N
XLogP0.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.93
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

(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 163616256
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809064
4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809060
amino-[(Z)-2-amino-2-[(2S,6S)-5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl]ethenyl]azanide;rutherfordium
CID 166475480
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1S,2R,4R,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 99644679
(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 10965057) is (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(CO)=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is RFOGNILKHXAVHA-KDDQHCCQSA-N. The full InChI is InChI=1S/C11H12O2/c12-5-8-4-9-6-1-2-7(3-6)10(9)11(8)13/h1-2,4,6-7,9-10,12H,3,5H2/t6-,7+,9-,10+/m1/s1.
What are the key properties of (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 176.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 10965057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).