methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C21H34O4 — CID 11595487

IUPACmethyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)CCC1(C)OCCO1
InChIInChI=1S/C21H34O4/c1-15-8-9-17-16(7-6-10-20(17,3)18(22)23-5)19(15,2)11-12-21(4)24-13-14-25-21/h7,15,17H,6,8-14H2,1-5H3/t15-,17+,19+,20+/m1/s1
InChIKeyYANQVDBWWMMCHT-LQJIQPLVSA-N
MW350.50 g/mol
LogP4.48
Rot. Bonds4

About methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 11595487) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID11595487
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)CCC1(C)OCCO1
InChIInChI=1S/C21H34O4/c1-15-8-9-17-16(7-6-10-20(17,3)18(22)23-5)19(15,2)11-12-21(4)24-13-14-25-21/h7,15,17H,6,8-14H2,1-5H3/t15-,17+,19+,20+/m1/s1
InChIKeyYANQVDBWWMMCHT-LQJIQPLVSA-N
XLogP4.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

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Oblongolide L
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Oblongolide G
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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
methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 15215473
[(2S)-2,3-diacetyloxypropyl] (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate
CID 21574737
(1-Acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
CID 73001976
(9b-Methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
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Drimenol ester 6a
CID 139584927
4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
CID 162905011
ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 162939504

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 11595487) is methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)CCC1(C)OCCO1.
What is the InChIKey of methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is YANQVDBWWMMCHT-LQJIQPLVSA-N. The full InChI is InChI=1S/C21H34O4/c1-15-8-9-17-16(7-6-10-20(17,3)18(22)23-5)19(15,2)11-12-21(4)24-13-14-25-21/h7,15,17H,6,8-14H2,1-5H3/t15-,17+,19+,20+/m1/s1.
What are the key properties of methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11595487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).