(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C30H27F5O3 — CID 140948335

About (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 140948335) has the molecular formula C30H27F5O3 and a molecular weight of 530.53 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• PubChem CID: 140948335
• Molecular Formula: C30H27F5O3
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.19
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• SMILES: C[C@]1(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CCC[C@]2(C)c3cc(OCc4ccccc4)ccc3CC[C@@H]12
• InChI: InChI=1S/C30H27F5O3/c1-29-13-6-14-30(2,28(36)38-27-25(34)23(32)22(31)24(33)26(27)35)21(29)12-10-18-9-11-19(15-20(18)29)37-16-17-7-4-3-5-8-17/h3-5,7-9,11,15,21H,6,10,12-14,16H2,1-2H3/t21-,29-,30+/m1/s1
• InChIKey: VQUZLJMLRVMBFW-KSMSDSDGSA-N
• XLogP: 7.58
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 140948335) is (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is C[C@]1(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CCC[C@]2(C)c3cc(OCc4ccccc4)ccc3CC[C@@H]12.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The InChIKey is VQUZLJMLRVMBFW-KSMSDSDGSA-N. The full InChI is InChI=1S/C30H27F5O3/c1-29-13-6-14-30(2,28(36)38-27-25(34)23(32)22(31)24(33)26(27)35)21(29)12-10-18-9-11-19(15-20(18)29)37-16-17-7-4-3-5-8-17/h3-5,7-9,11,15,21H,6,10,12-14,16H2,1-2H3/t21-,29-,30+/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 530.53 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 140948335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).