(3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]

C16H28 — CID 58376158

IUPAC(3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]
SMILESC[C@@H]1CC[C@H]2[C@H](CCCC23CCCCC3)C1
InChIInChI=1S/C16H28/c1-13-7-8-15-14(12-13)6-5-11-16(15)9-3-2-4-10-16/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1
InChIKeyQXMIVRSIWGDBOZ-KFWWJZLASA-N
MW220.40 g/mol
LogP5.17
Rot. Bonds

About (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]

(3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane] (PubChem CID 58376158) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane].

Molecular Properties

Compound Name(3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]
PubChem CID58376158
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name(3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]
SMILESC[C@@H]1CC[C@H]2[C@H](CCCC23CCCCC3)C1
InChIInChI=1S/C16H28/c1-13-7-8-15-14(12-13)6-5-11-16(15)9-3-2-4-10-16/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1
InChIKeyQXMIVRSIWGDBOZ-KFWWJZLASA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane] with MolForge

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Related Compounds

spiro[bicyclo[4.1.0]heptane-2,1'-cyclopentane]
CID 140625385
(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 163642160
1-cycloheptyl-3,6-dimethylcyclooctane;methylcyclopropane
CID 158856738
10-(3,3-dimethylcyclohexyl)spiro[4.5]decane
CID 90804483
2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 58782386
(4S)-4-methylspiro[4.4]nonane
CID 148967518
spiro[bicyclo[4.1.0]heptane-2,3'-piperidine]
CID 83873409
1-(2-bicyclo[4.3.2]undecanyl)bicyclo[3.3.3]undecane
CID 173063113
1,1,5,8-tetramethylcyclotetradecane
CID 143796202
tricyclo[3.3.1.01,4]nonane
CID 90787588
(2R,7R)-2,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751840
5-cyclohexyl-1,3-dimethyl-9-(4-methylcyclohexyl)cyclotridecane
CID 58552401

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]?
The IUPAC name of (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane] (CID 58376158) is (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane].
What is the SMILES notation for (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]?
The canonical SMILES for (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane] is C[C@@H]1CC[C@H]2[C@H](CCCC23CCCCC3)C1.
What is the InChIKey of (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]?
The InChIKey is QXMIVRSIWGDBOZ-KFWWJZLASA-N. The full InChI is InChI=1S/C16H28/c1-13-7-8-15-14(12-13)6-5-11-16(15)9-3-2-4-10-16/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane]?
(3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane] has a molecular weight of 220.40 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-3-methylspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,1'-cyclohexane] is sourced from PubChem (CID 58376158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).