2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate

C24H40O7 — CID 11091467

IUPAC2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
SMILESCCOC(C)O[C@]1(C)[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCOC(C)=O
InChIInChI=1S/C24H40O7/c1-9-28-17(4)31-24(8)18(11-14-29-15(2)25)23(7)13-10-12-22(5,6)20(23)19(27)21(24)30-16(3)26/h17-18,20-21H,9-14H2,1-8H3/t17?,18-,20+,21-,23-,24+/m1/s1
InChIKeyYEQCHDCPCLWGGS-XZXHQMDOSA-N
MW440.58 g/mol
LogP4.06
Rot. Bonds8

About 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate

2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate (PubChem CID 11091467) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
PubChem CID11091467
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
SMILESCCOC(C)O[C@]1(C)[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCOC(C)=O
InChIInChI=1S/C24H40O7/c1-9-28-17(4)31-24(8)18(11-14-29-15(2)25)23(7)13-10-12-22(5,6)20(23)19(27)21(24)30-16(3)26/h17-18,20-21H,9-14H2,1-8H3/t17?,18-,20+,21-,23-,24+/m1/s1
InChIKeyYEQCHDCPCLWGGS-XZXHQMDOSA-N
XLogP4.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate (CID 11091467) is 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate is CCOC(C)O[C@]1(C)[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCOC(C)=O.
What is the InChIKey of 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The InChIKey is YEQCHDCPCLWGGS-XZXHQMDOSA-N. The full InChI is InChI=1S/C24H40O7/c1-9-28-17(4)31-24(8)18(11-14-29-15(2)25)23(7)13-10-12-22(5,6)20(23)19(27)21(24)30-16(3)26/h17-18,20-21H,9-14H2,1-8H3/t17?,18-,20+,21-,23-,24+/m1/s1.
What are the key properties of 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate has a molecular weight of 440.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-2-(1-ethoxyethoxy)-2,5,5,8a-tetramethyl-4-oxo-1,3,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 11091467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).