(1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene

C14H22O2 — CID 97298808

IUPAC(1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene
SMILESCCOC1(OCC)C[C@@H]2C[C@H]1[C@H]1C=CC[C@@H]21
InChIInChI=1S/C14H22O2/c1-3-15-14(16-4-2)9-10-8-13(14)12-7-5-6-11(10)12/h5,7,10-13H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyXPTYNVVWIOVRPP-CYDGBPFRSA-N
MW222.33 g/mol
LogP2.99
Rot. Bonds4

About (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene

(1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene (PubChem CID 97298808) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene.

Molecular Properties

Compound Name(1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene
PubChem CID97298808
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene
SMILESCCOC1(OCC)C[C@@H]2C[C@H]1[C@H]1C=CC[C@@H]21
InChIInChI=1S/C14H22O2/c1-3-15-14(16-4-2)9-10-8-13(14)12-7-5-6-11(10)12/h5,7,10-13H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyXPTYNVVWIOVRPP-CYDGBPFRSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene?
The IUPAC name of (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene (CID 97298808) is (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene.
What is the SMILES notation for (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene?
The canonical SMILES for (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene is CCOC1(OCC)C[C@@H]2C[C@H]1[C@H]1C=CC[C@@H]21.
What is the InChIKey of (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene?
The InChIKey is XPTYNVVWIOVRPP-CYDGBPFRSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-15-14(16-4-2)9-10-8-13(14)12-7-5-6-11(10)12/h5,7,10-13H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene?
(1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene has a molecular weight of 222.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene is sourced from PubChem (CID 97298808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).