(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C24H32O3S — CID 134973489

IUPAC(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCOCO[C@H]1CCC[C@@H]2[C@@H]1C=C[C@@H](/C(C)=C/CSc1ccccc1)[C@@]2(C)C=O
InChIInChI=1S/C24H32O3S/c1-18(14-15-28-19-8-5-4-6-9-19)21-13-12-20-22(24(21,2)16-25)10-7-11-23(20)27-17-26-3/h4-6,8-9,12-14,16,20-23H,7,10-11,15,17H2,1-3H3/b18-14+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyVJWGGMPNAIYLBG-DDSBVMTCSA-N
MW400.58 g/mol
LogP5.52
Rot. Bonds8

About (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 134973489) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID134973489
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Name(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCOCO[C@H]1CCC[C@@H]2[C@@H]1C=C[C@@H](/C(C)=C/CSc1ccccc1)[C@@]2(C)C=O
InChIInChI=1S/C24H32O3S/c1-18(14-15-28-19-8-5-4-6-9-19)21-13-12-20-22(24(21,2)16-25)10-7-11-23(20)27-17-26-3/h4-6,8-9,12-14,16,20-23H,7,10-11,15,17H2,1-3H3/b18-14+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyVJWGGMPNAIYLBG-DDSBVMTCSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione
CID 135020244
(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 135050509
(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
CID 164675972
(4'aR)-4'a,5,5-trimethyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10667898
(3S,4R,4aS,8aR)-3-(2,2-dimethylpropyl)-4-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 10958948
(5-Methyl-2-propan-2-ylcyclohexyl) 3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate
CID 100927274
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate
CID 101705133
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3R)-3-ethenyl-3,7-dimethyl-2-phenylsulfanyloct-6-enoate
CID 101705134
(2R,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
CID 177621905

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 134973489) is (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is COCO[C@H]1CCC[C@@H]2[C@@H]1C=C[C@@H](/C(C)=C/CSc1ccccc1)[C@@]2(C)C=O.
What is the InChIKey of (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is VJWGGMPNAIYLBG-DDSBVMTCSA-N. The full InChI is InChI=1S/C24H32O3S/c1-18(14-15-28-19-8-5-4-6-9-19)21-13-12-20-22(24(21,2)16-25)10-7-11-23(20)27-17-26-3/h4-6,8-9,12-14,16,20-23H,7,10-11,15,17H2,1-3H3/b18-14+/t20-,21-,22+,23-,24+/m0/s1.
What are the key properties of (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 400.58 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 134973489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).