1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate

C18H24O4 — CID 122423267

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CCC3CCCCC3C2)ccc1O
InChIInChI=1S/C18H24O4/c1-21-17-11-14(7-9-16(17)19)18(20)22-15-8-6-12-4-2-3-5-13(12)10-15/h7,9,11-13,15,19H,2-6,8,10H2,1H3
InChIKeyIKKSGAONVLMWDR-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.92
Rot. Bonds3

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate (PubChem CID 122423267) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate
PubChem CID122423267
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CCC3CCCCC3C2)ccc1O
InChIInChI=1S/C18H24O4/c1-21-17-11-14(7-9-16(17)19)18(20)22-15-8-6-12-4-2-3-5-13(12)10-15/h7,9,11-13,15,19H,2-6,8,10H2,1H3
InChIKeyIKKSGAONVLMWDR-UHFFFAOYSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate (CID 122423267) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC2CCC3CCCCC3C2)ccc1O.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate?
The InChIKey is IKKSGAONVLMWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-21-17-11-14(7-9-16(17)19)18(20)22-15-8-6-12-4-2-3-5-13(12)10-15/h7,9,11-13,15,19H,2-6,8,10H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate has a molecular weight of 304.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 122423267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).