(1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol

C19H26O2 — CID 102486061

IUPAC(1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol
SMILESC[C@H](O)C12C[C@@H]3C[C@@H](CC(OCc4ccccc4)(C3)C1)C2
InChIInChI=1S/C19H26O2/c1-14(20)18-8-16-7-17(9-18)11-19(10-16,13-18)21-12-15-5-3-2-4-6-15/h2-6,14,16-17,20H,7-13H2,1H3/t14-,16-,17+,18?,19?/m0/s1
InChIKeyRRQMFCVMQMYAIB-XRELRKQJSA-N
MW286.41 g/mol
LogP3.92
Rot. Bonds4

About (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol

(1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol (PubChem CID 102486061) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol
PubChem CID102486061
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol
SMILESC[C@H](O)C12C[C@@H]3C[C@@H](CC(OCc4ccccc4)(C3)C1)C2
InChIInChI=1S/C19H26O2/c1-14(20)18-8-16-7-17(9-18)11-19(10-16,13-18)21-12-15-5-3-2-4-6-15/h2-6,14,16-17,20H,7-13H2,1H3/t14-,16-,17+,18?,19?/m0/s1
InChIKeyRRQMFCVMQMYAIB-XRELRKQJSA-N
XLogP3.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol?
The IUPAC name of (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol (CID 102486061) is (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol.
What is the SMILES notation for (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol?
The canonical SMILES for (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol is C[C@H](O)C12C[C@@H]3C[C@@H](CC(OCc4ccccc4)(C3)C1)C2.
What is the InChIKey of (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol?
The InChIKey is RRQMFCVMQMYAIB-XRELRKQJSA-N. The full InChI is InChI=1S/C19H26O2/c1-14(20)18-8-16-7-17(9-18)11-19(10-16,13-18)21-12-15-5-3-2-4-6-15/h2-6,14,16-17,20H,7-13H2,1H3/t14-,16-,17+,18?,19?/m0/s1.
What are the key properties of (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol?
(1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol has a molecular weight of 286.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol is sourced from PubChem (CID 102486061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).