(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate

C24H40O5 — CID 163125305

IUPAC(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate
SMILESCC(=O)OC(CO)COC(=O)CC(C)CCC1(C)CCCC2C1=CCCC2(C)C
InChIInChI=1S/C24H40O5/c1-17(14-22(27)28-16-19(15-25)29-18(2)26)10-13-24(5)12-7-8-20-21(24)9-6-11-23(20,3)4/h9,17,19-20,25H,6-8,10-16H2,1-5H3
InChIKeyDBLFDBTUHOGKHH-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.81
Rot. Bonds9

About (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate

(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate (PubChem CID 163125305) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate.

Molecular Properties

Compound Name(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate
PubChem CID163125305
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate
SMILESCC(=O)OC(CO)COC(=O)CC(C)CCC1(C)CCCC2C1=CCCC2(C)C
InChIInChI=1S/C24H40O5/c1-17(14-22(27)28-16-19(15-25)29-18(2)26)10-13-24(5)12-7-8-20-21(24)9-6-11-23(20,3)4/h9,17,19-20,25H,6-8,10-16H2,1-5H3
InChIKeyDBLFDBTUHOGKHH-UHFFFAOYSA-N
XLogP4.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate?
The IUPAC name of (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate (CID 163125305) is (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate.
What is the SMILES notation for (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate?
The canonical SMILES for (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate is CC(=O)OC(CO)COC(=O)CC(C)CCC1(C)CCCC2C1=CCCC2(C)C.
What is the InChIKey of (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate?
The InChIKey is DBLFDBTUHOGKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-17(14-22(27)28-16-19(15-25)29-18(2)26)10-13-24(5)12-7-8-20-21(24)9-6-11-23(20,3)4/h9,17,19-20,25H,6-8,10-16H2,1-5H3.
What are the key properties of (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate?
(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate has a molecular weight of 408.58 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate is sourced from PubChem (CID 163125305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).