(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C16H21NO3S — CID 28960352

IUPAC(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCC2CC2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2/t12-,13-,14+,15-,16-/m1/s1
InChIKeyRHZAVNISDMVYNF-IBEHDNSVSA-N
MW307.41 g/mol
LogP1.63
Rot. Bonds5

About (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960352) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960352
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCC2CC2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2/t12-,13-,14+,15-,16-/m1/s1
InChIKeyRHZAVNISDMVYNF-IBEHDNSVSA-N
XLogP1.63
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(benzylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419426
2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577193
2-(furan-2-ylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419432
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338182
2-(cyclopropylmethylamino)-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419552
(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163148833
2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163079492
4-(4-chloropyrazol-1-yl)-2-(cyclopentylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 162876762
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-2-(2-methylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314470
4-phenoxy-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577184

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960352) is (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@H]1[C@H](NCC2CC2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is RHZAVNISDMVYNF-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 307.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).