1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one

C14H20O2 — CID 102044633

IUPAC1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=C[C@H]2C[C@@H](OC)C[C@H]2C1(C)C
InChIInChI=1S/C14H20O2/c1-5-13(15)12-7-9-6-10(16-4)8-11(9)14(12,2)3/h5,7,9-11H,1,6,8H2,2-4H3/t9-,10-,11-/m1/s1
InChIKeyNAXYAFHZCQLDHQ-GMTAPVOTSA-N
MW220.31 g/mol
LogP2.75
Rot. Bonds3

About 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one

1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one (PubChem CID 102044633) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one
PubChem CID102044633
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=C[C@H]2C[C@@H](OC)C[C@H]2C1(C)C
InChIInChI=1S/C14H20O2/c1-5-13(15)12-7-9-6-10(16-4)8-11(9)14(12,2)3/h5,7,9-11H,1,6,8H2,2-4H3/t9-,10-,11-/m1/s1
InChIKeyNAXYAFHZCQLDHQ-GMTAPVOTSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one (CID 102044633) is 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one is C=CC(=O)C1=C[C@H]2C[C@@H](OC)C[C@H]2C1(C)C.
What is the InChIKey of 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one?
The InChIKey is NAXYAFHZCQLDHQ-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-13(15)12-7-9-6-10(16-4)8-11(9)14(12,2)3/h5,7,9-11H,1,6,8H2,2-4H3/t9-,10-,11-/m1/s1.
What are the key properties of 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one?
1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 102044633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).