1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol

C20H30O3S — CID 134877597

IUPAC1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(O)COCc1ccccc1)SC2(C)C
InChIInChI=1S/C20H30O3S/c1-14-9-10-16-18(11-14)23-19(24-20(16,2)3)17(21)13-22-12-15-7-5-4-6-8-15/h4-8,14,16-19,21H,9-13H2,1-3H3/t14-,16-,17?,18-,19-/m1/s1
InChIKeyFLWITMMSMQWMIN-JOQSQSAMSA-N
MW350.52 g/mol
LogP4.24
Rot. Bonds5

About 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol

1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol (PubChem CID 134877597) has the molecular formula C20H30O3S and a molecular weight of 350.52 g/mol. Its IUPAC name is 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol.

Molecular Properties

Compound Name1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol
PubChem CID134877597
Molecular FormulaC20H30O3S
Molecular Weight350.52 g/mol
Exact Mass350.19
IUPAC Name1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(O)COCc1ccccc1)SC2(C)C
InChIInChI=1S/C20H30O3S/c1-14-9-10-16-18(11-14)23-19(24-20(16,2)3)17(21)13-22-12-15-7-5-4-6-8-15/h4-8,14,16-19,21H,9-13H2,1-3H3/t14-,16-,17?,18-,19-/m1/s1
InChIKeyFLWITMMSMQWMIN-JOQSQSAMSA-N
XLogP4.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol?
The IUPAC name of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol (CID 134877597) is 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol.
What is the SMILES notation for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol?
The canonical SMILES for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(O)COCc1ccccc1)SC2(C)C.
What is the InChIKey of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol?
The InChIKey is FLWITMMSMQWMIN-JOQSQSAMSA-N. The full InChI is InChI=1S/C20H30O3S/c1-14-9-10-16-18(11-14)23-19(24-20(16,2)3)17(21)13-22-12-15-7-5-4-6-8-15/h4-8,14,16-19,21H,9-13H2,1-3H3/t14-,16-,17?,18-,19-/m1/s1.
What are the key properties of 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol?
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol has a molecular weight of 350.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylmethoxyethanol is sourced from PubChem (CID 134877597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).