(2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane

C22H36O3 — CID 163026374

IUPAC(2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane
SMILESCO[C@@H]1C/C(=C\C[C@@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)[C@@H](OC)O1
InChIInChI=1S/C22H36O3/c1-15-8-7-9-18-21(15,3)12-10-16(2)22(18,4)13-11-17-14-19(23-5)25-20(17)24-6/h8,11,16,18-20H,7,9-10,12-14H2,1-6H3/b17-11+/t16-,18-,19+,20+,21-,22+/m1/s1
InChIKeyBCNNXHSXFZXSIE-VSDSEREMSA-N
MW348.53 g/mol
LogP5.47
Rot. Bonds4

About (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane

(2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane (PubChem CID 163026374) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane.

Molecular Properties

Compound Name(2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane
PubChem CID163026374
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane
SMILESCO[C@@H]1C/C(=C\C[C@@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)[C@@H](OC)O1
InChIInChI=1S/C22H36O3/c1-15-8-7-9-18-21(15,3)12-10-16(2)22(18,4)13-11-17-14-19(23-5)25-20(17)24-6/h8,11,16,18-20H,7,9-10,12-14H2,1-6H3/b17-11+/t16-,18-,19+,20+,21-,22+/m1/s1
InChIKeyBCNNXHSXFZXSIE-VSDSEREMSA-N
XLogP5.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[[(3E)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dioxopyrrolidin-1-yl]methylidene]pentanoic acid
CID 162928789
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 74052033
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
CID 38355689
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
CID 162939506
2-[[(1R,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 6917928
ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate
CID 163677964
3-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 11723434
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070
2,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 163006416

Frequently Asked Questions

What is the IUPAC name of (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane?
The IUPAC name of (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane (CID 163026374) is (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane.
What is the SMILES notation for (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane?
The canonical SMILES for (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane is CO[C@@H]1C/C(=C\C[C@@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)[C@@H](OC)O1.
What is the InChIKey of (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane?
The InChIKey is BCNNXHSXFZXSIE-VSDSEREMSA-N. The full InChI is InChI=1S/C22H36O3/c1-15-8-7-9-18-21(15,3)12-10-16(2)22(18,4)13-11-17-14-19(23-5)25-20(17)24-6/h8,11,16,18-20H,7,9-10,12-14H2,1-6H3/b17-11+/t16-,18-,19+,20+,21-,22+/m1/s1.
What are the key properties of (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane?
(2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane has a molecular weight of 348.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5S)-3-[2-[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-dimethoxyoxolane is sourced from PubChem (CID 163026374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).