bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate

C26H38O8 — CID 160900596

IUPACbis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
SMILESC=CC(C)(O)CC(C)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(CC)C(=O)CC2.O=C=O.O=C=O
InChIInChI=1S/C24H38O4.2CO2/c1-9-22(6,27)14-16(4)24(8)15(3)13-19(28-17(5)25)21-18(24)11-12-20(26)23(21,7)10-2;2*2-1-3/h9,15-16,19,27H,1,10-14H2,2-8H3;;/t15-,16?,19+,22?,23-,24+;;/m0../s1
InChIKeySPLIMQMGUGYAKS-PJOXXCJBSA-N
MW478.58 g/mol
LogP3.84
Rot. Bonds6

About bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate

bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate (PubChem CID 160900596) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Namebis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
PubChem CID160900596
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Namebis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
SMILESC=CC(C)(O)CC(C)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(CC)C(=O)CC2.O=C=O.O=C=O
InChIInChI=1S/C24H38O4.2CO2/c1-9-22(6,27)14-16(4)24(8)15(3)13-19(28-17(5)25)21-18(24)11-12-20(26)23(21,7)10-2;2*2-1-3/h9,15-16,19,27H,1,10-14H2,2-8H3;;/t15-,16?,19+,22?,23-,24+;;/m0../s1
InChIKeySPLIMQMGUGYAKS-PJOXXCJBSA-N
XLogP3.84
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate
CID 163925443
[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 177250693
[(1S,2R,3S,4R)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate
CID 38362998
2-ethyl-2-methylcyclopentane-1,3-dione
CID 574386
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855269
[(2S,4R,5R,5aR,8S,9aR,10aR)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 101013016
(8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 22239693
[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] acetate
CID 162879921
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate
CID 158004987
[(2S,4R,5R,5aR,6R,8R,9aR,10S,10aS)-2,5,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate
CID 162982511

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate (CID 160900596) is bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate is C=CC(C)(O)CC(C)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(CC)C(=O)CC2.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is SPLIMQMGUGYAKS-PJOXXCJBSA-N. The full InChI is InChI=1S/C24H38O4.2CO2/c1-9-22(6,27)14-16(4)24(8)15(3)13-19(28-17(5)25)21-18(24)11-12-20(26)23(21,7)10-2;2*2-1-3/h9,15-16,19,27H,1,10-14H2,2-8H3;;/t15-,16?,19+,22?,23-,24+;;/m0../s1.
What are the key properties of bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate?
bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 478.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);[(1R,3S,4R,8R)-8-ethyl-4-(4-hydroxy-4-methylhex-5-en-2-yl)-3,4,8-trimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 160900596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).