(4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]

C16H27FO — CID 154574031

IUPAC(4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OC1(CCCCC1)C[C@]2(C)F
InChIInChI=1S/C16H27FO/c1-12-6-7-13-14(10-12)18-16(11-15(13,2)17)8-4-3-5-9-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-,15+/m1/s1
InChIKeyRYASYGINVWWNRN-TUVASFSCSA-N
MW254.39 g/mol
LogP4.64
Rot. Bonds

About (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]

(4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane] (PubChem CID 154574031) has the molecular formula C16H27FO and a molecular weight of 254.39 g/mol. Its IUPAC name is (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane].

Molecular Properties

Compound Name(4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]
PubChem CID154574031
Molecular FormulaC16H27FO
Molecular Weight254.39 g/mol
Exact Mass254.20
IUPAC Name(4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OC1(CCCCC1)C[C@]2(C)F
InChIInChI=1S/C16H27FO/c1-12-6-7-13-14(10-12)18-16(11-15(13,2)17)8-4-3-5-9-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-,15+/m1/s1
InChIKeyRYASYGINVWWNRN-TUVASFSCSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane] with MolForge

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Launch Full Analysis

Related Compounds

2,4-Dicyclohexyl-7,7-dimethyloctahydro-2H-1-benzopyran
CID 3071115
(2R,4R,4aR,7R,8aR)-2-cyclohexyl-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 101510784
(4R,4aR,7R,8aS)-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]-4-ol
CID 145962414
(4s,4Ar,7r,8ar)-4-fluoro-4,7-dimethyloctahydrospiro[chromene-2,1'-cyclopentane]
CID 154574018
6-[4-(3,3-Difluoro-4-methylcyclohexyl)cyclohexyl]-2,2-difluoro-3-methyloxane
CID 53980929
1-(3-Fluoropropoxy)-3-(4-propylcyclohexyl)cyclohexane
CID 54151719
2,2-Difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane
CID 54479047
4,7-difluoro-3,8-dimethyl-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 59745721
7,8-difluoro-2-methyl-6-[2-(4-methylcyclohexyl)ethoxy]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 59745722
7,8-difluoro-2-methyl-6-[(4-methylcyclohexyl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 59775464
2-[4-[4-(Difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane
CID 67890028
2-[4-(3,5-Difluoro-4-methylcyclohexyl)cyclohexyl]-5-methyloxane
CID 68097551

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]?
The IUPAC name of (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane] (CID 154574031) is (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane].
What is the SMILES notation for (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]?
The canonical SMILES for (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane] is C[C@@H]1CC[C@@H]2[C@@H](C1)OC1(CCCCC1)C[C@]2(C)F.
What is the InChIKey of (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]?
The InChIKey is RYASYGINVWWNRN-TUVASFSCSA-N. The full InChI is InChI=1S/C16H27FO/c1-12-6-7-13-14(10-12)18-16(11-15(13,2)17)8-4-3-5-9-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane]?
(4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane] has a molecular weight of 254.39 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7R,8aR)-4-fluoro-4,7-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-chromene-2,1'-cyclohexane] is sourced from PubChem (CID 154574031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).