(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene

C21H36O — CID 134785769

IUPAC(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
SMILESC=C[C@](C)(CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OC
InChIInChI=1S/C21H36O/c1-8-20(5,22-7)15-12-17-16(2)10-11-18-19(3,4)13-9-14-21(17,18)6/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,20-,21-/m1/s1
InChIKeyZWCHJTGMHXJGEA-KOUHRCEDSA-N
MW304.52 g/mol
LogP6.16
Rot. Bonds5

About (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene

(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene (PubChem CID 134785769) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene.

Molecular Properties

Compound Name(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
PubChem CID134785769
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
SMILESC=C[C@](C)(CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OC
InChIInChI=1S/C21H36O/c1-8-20(5,22-7)15-12-17-16(2)10-11-18-19(3,4)13-9-14-21(17,18)6/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,20-,21-/m1/s1
InChIKeyZWCHJTGMHXJGEA-KOUHRCEDSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene with MolForge

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Related Compounds

5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
(2S,4R,5R)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 134766578
[(2S,3R,4R,5S,6S)-2-[(3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 11092022
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
CID 11047648
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene?
The IUPAC name of (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene (CID 134785769) is (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene.
What is the SMILES notation for (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene?
The canonical SMILES for (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene is C=C[C@](C)(CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OC.
What is the InChIKey of (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene?
The InChIKey is ZWCHJTGMHXJGEA-KOUHRCEDSA-N. The full InChI is InChI=1S/C21H36O/c1-8-20(5,22-7)15-12-17-16(2)10-11-18-19(3,4)13-9-14-21(17,18)6/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,20-,21-/m1/s1.
What are the key properties of (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene?
(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene has a molecular weight of 304.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene is sourced from PubChem (CID 134785769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).