(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene

C16H28O — CID 138732656

IUPAC(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESCOC(C)(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C16H28O/c1-12-7-6-8-13-9-10-14(11-16(12,13)4)15(2,3)17-5/h8,12,14H,6-7,9-11H2,1-5H3/t12-,14-,16+/m1/s1
InChIKeyXBBXJYRXNDSEQZ-XPKDYRNWSA-N
MW236.40 g/mol
LogP4.57
Rot. Bonds2

About (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene

(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene (PubChem CID 138732656) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
PubChem CID138732656
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESCOC(C)(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C16H28O/c1-12-7-6-8-13-9-10-14(11-16(12,13)4)15(2,3)17-5/h8,12,14H,6-7,9-11H2,1-5H3/t12-,14-,16+/m1/s1
InChIKeyXBBXJYRXNDSEQZ-XPKDYRNWSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane
CID 164584818
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
methyl (2E)-2-[(8S,8aR)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 20837748
methyl (2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 6428393
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
(1aS,7R,7bR)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
CID 91753525
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 91379833
(1S,8S,9S,10R,13S,14S)-1,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22801462
3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol
CID 162968990
4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene;4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene;(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol;(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
CID 161120092

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The IUPAC name of (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene (CID 138732656) is (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The canonical SMILES for (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene is COC(C)(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The InChIKey is XBBXJYRXNDSEQZ-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H28O/c1-12-7-6-8-13-9-10-14(11-16(12,13)4)15(2,3)17-5/h8,12,14H,6-7,9-11H2,1-5H3/t12-,14-,16+/m1/s1.
What are the key properties of (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene has a molecular weight of 236.40 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 138732656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).