(2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol

C29H55FO — CID 118630635

IUPAC(2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol
SMILESCC1CCC(C(C)CCC(C)(C)CCC[C@H](O)C[C@H]2CC[C@@H](C(C)(C)F)C[C@H]2C)CC1
InChIInChI=1S/C29H55FO/c1-21-10-12-24(13-11-21)22(2)16-18-28(4,5)17-8-9-27(31)20-25-14-15-26(19-23(25)3)29(6,7)30/h21-27,31H,8-20H2,1-7H3/t21?,22?,23-,24?,25-,26-,27+/m1/s1
InChIKeySOUUIIJTKQZQGI-FLQYCFHOSA-N
MW438.76 g/mol
LogP8.98
Rot. Bonds11

About (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol

(2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol (PubChem CID 118630635) has the molecular formula C29H55FO and a molecular weight of 438.76 g/mol. Its IUPAC name is (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol
PubChem CID118630635
Molecular FormulaC29H55FO
Molecular Weight438.76 g/mol
Exact Mass438.42
IUPAC Name(2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol
SMILESCC1CCC(C(C)CCC(C)(C)CCC[C@H](O)C[C@H]2CC[C@@H](C(C)(C)F)C[C@H]2C)CC1
InChIInChI=1S/C29H55FO/c1-21-10-12-24(13-11-21)22(2)16-18-28(4,5)17-8-9-27(31)20-25-14-15-26(19-23(25)3)29(6,7)30/h21-27,31H,8-20H2,1-7H3/t21?,22?,23-,24?,25-,26-,27+/m1/s1
InChIKeySOUUIIJTKQZQGI-FLQYCFHOSA-N
XLogP8.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol?
The IUPAC name of (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol (CID 118630635) is (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol.
What is the SMILES notation for (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol?
The canonical SMILES for (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol is CC1CCC(C(C)CCC(C)(C)CCC[C@H](O)C[C@H]2CC[C@@H](C(C)(C)F)C[C@H]2C)CC1.
What is the InChIKey of (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol?
The InChIKey is SOUUIIJTKQZQGI-FLQYCFHOSA-N. The full InChI is InChI=1S/C29H55FO/c1-21-10-12-24(13-11-21)22(2)16-18-28(4,5)17-8-9-27(31)20-25-14-15-26(19-23(25)3)29(6,7)30/h21-27,31H,8-20H2,1-7H3/t21?,22?,23-,24?,25-,26-,27+/m1/s1.
What are the key properties of (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol?
(2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol has a molecular weight of 438.76 g/mol, XLogP of 8.98, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,2R,4R)-4-(2-fluoropropan-2-yl)-2-methylcyclohexyl]-6,6-dimethyl-9-(4-methylcyclohexyl)decan-2-ol is sourced from PubChem (CID 118630635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).