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

C21H32O3S — CID 134877481

IUPAC1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylmethoxypropan-1-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(O)CCOCc1ccccc1)SC2(C)C
InChIInChI=1S/C21H32O3S/c1-15-9-10-17-19(13-15)24-20(25-21(17,2)3)18(22)11-12-23-14-16-7-5-4-6-8-16/h4-8,15,17-20,22H,9-14H2,1-3H3/t15-,17-,18?,19-,20-/m1/s1
InChIKeyBFVBYEUGCSPCGK-WGKPBGQSSA-N
MW364.55 g/mol
LogP4.63
Rot. Bonds6

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

1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylmethoxypropan-1-ol (PubChem CID 134877481) has the molecular formula C21H32O3S and a molecular weight of 364.55 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]-3-phenylmethoxypropan-1-ol.

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]-3-phenylmethoxypropan-1-ol
PubChem CID134877481
Molecular FormulaC21H32O3S
Molecular Weight364.55 g/mol
Exact Mass364.21
IUPAC Name1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylmethoxypropan-1-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(O)CCOCc1ccccc1)SC2(C)C
InChIInChI=1S/C21H32O3S/c1-15-9-10-17-19(13-15)24-20(25-21(17,2)3)18(22)11-12-23-14-16-7-5-4-6-8-16/h4-8,15,17-20,22H,9-14H2,1-3H3/t15-,17-,18?,19-,20-/m1/s1
InChIKeyBFVBYEUGCSPCGK-WGKPBGQSSA-N
XLogP4.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylmethoxypropan-1-ol 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]-3-phenylmethoxypropan-1-ol?
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]-3-phenylmethoxypropan-1-ol (CID 134877481) is 1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylmethoxypropan-1-ol.
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]-3-phenylmethoxypropan-1-ol?
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]-3-phenylmethoxypropan-1-ol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(O)CCOCc1ccccc1)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]-3-phenylmethoxypropan-1-ol?
The InChIKey is BFVBYEUGCSPCGK-WGKPBGQSSA-N. The full InChI is InChI=1S/C21H32O3S/c1-15-9-10-17-19(13-15)24-20(25-21(17,2)3)18(22)11-12-23-14-16-7-5-4-6-8-16/h4-8,15,17-20,22H,9-14H2,1-3H3/t15-,17-,18?,19-,20-/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]-3-phenylmethoxypropan-1-ol?
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-3-phenylmethoxypropan-1-ol has a molecular weight of 364.55 g/mol, XLogP of 4.63, 6 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]-3-phenylmethoxypropan-1-ol is sourced from PubChem (CID 134877481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).