methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

C22H32O7 — CID 135038523

IUPACmethyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C(OC(C)=O)C(=O)C=C2[C@@H]1CCC(C)[C@]2(C)CCCOC(C)=O
InChIInChI=1S/C22H32O7/c1-13-8-9-16-17(21(13,4)10-7-11-28-14(2)23)12-18(25)19(29-15(3)24)22(16,5)20(26)27-6/h12-13,16,19H,7-11H2,1-6H3/t13?,16-,19?,21-,22+/m0/s1
InChIKeyUQKIHQQNKYQRNT-ZQYOSAEDSA-N
MW408.49 g/mol
LogP3.00
Rot. Bonds6

About methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 135038523) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID135038523
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Namemethyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C(OC(C)=O)C(=O)C=C2[C@@H]1CCC(C)[C@]2(C)CCCOC(C)=O
InChIInChI=1S/C22H32O7/c1-13-8-9-16-17(21(13,4)10-7-11-28-14(2)23)12-18(25)19(29-15(3)24)22(16,5)20(26)27-6/h12-13,16,19H,7-11H2,1-6H3/t13?,16-,19?,21-,22+/m0/s1
InChIKeyUQKIHQQNKYQRNT-ZQYOSAEDSA-N
XLogP3.00
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Plectranthone
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CID 10808647
[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate
CID 10809563
Sinulodurin B
CID 25016151
21-Hydroxypregna-4,9(11),16-triene-3,20-dione 21-acetate
CID 11111384
2,5-Cyclohexadiene-1,4-dione, 2-(acetyloxy)-3-(((1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl)methyl)-5-methoxy-
CID 452504
Anthoptilide B
CID 21775680
methyl (4aR,8aR)-7-(1-methoxy-1-oxopropan-2-yl)-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 44419530
[2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate
CID 164616274
4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
CID 14020115
[(2S,3S,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,10-dioxo-3,5,6,7,8a,9-hexahydro-1H-phenanthren-3-yl] acetate
CID 14287365

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate (CID 135038523) is methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@@]1(C)C(OC(C)=O)C(=O)C=C2[C@@H]1CCC(C)[C@]2(C)CCCOC(C)=O.
What is the InChIKey of methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is UQKIHQQNKYQRNT-ZQYOSAEDSA-N. The full InChI is InChI=1S/C22H32O7/c1-13-8-9-16-17(21(13,4)10-7-11-28-14(2)23)12-18(25)19(29-15(3)24)22(16,5)20(26)27-6/h12-13,16,19H,7-11H2,1-6H3/t13?,16-,19?,21-,22+/m0/s1.
What are the key properties of methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 408.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 135038523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).