(3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one

C20H28O2 — CID 24870080

IUPAC(3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one
SMILESO=C1C2=C(CCCC2)OC/C1=C\C1CCC2CCCCC2C1
InChIInChI=1S/C20H28O2/c21-20-17(13-22-19-8-4-3-7-18(19)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h12,14-16H,1-11,13H2/b17-12+
InChIKeyKJMINJFAAJWPAK-SFQUDFHCSA-N
MW300.44 g/mol
LogP4.95
Rot. Bonds1

About (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one

(3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one (PubChem CID 24870080) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one.

Molecular Properties

Compound Name(3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one
PubChem CID24870080
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one
SMILESO=C1C2=C(CCCC2)OC/C1=C\C1CCC2CCCCC2C1
InChIInChI=1S/C20H28O2/c21-20-17(13-22-19-8-4-3-7-18(19)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h12,14-16H,1-11,13H2/b17-12+
InChIKeyKJMINJFAAJWPAK-SFQUDFHCSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.95
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 (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one?
The IUPAC name of (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one (CID 24870080) is (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one.
What is the SMILES notation for (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one?
The canonical SMILES for (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one is O=C1C2=C(CCCC2)OC/C1=C\C1CCC2CCCCC2C1.
What is the InChIKey of (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one?
The InChIKey is KJMINJFAAJWPAK-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H28O2/c21-20-17(13-22-19-8-4-3-7-18(19)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h12,14-16H,1-11,13H2/b17-12+.
What are the key properties of (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one?
(3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one has a molecular weight of 300.44 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one is sourced from PubChem (CID 24870080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).