Phomophyllin E

Name: Phomophyllin E — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₂₀O₃ — CID 139590001

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2R,6R,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one

SMILESCC1=C2[C@H](O)C[C@]2(C)[C@H]2C[C@@](C)(CO)C=C2C1=O

InChIInChI=1S/C15H20O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h4,10-11,16-17H,5-7H2,1-3H3/t10-,11+,14-,15+/m0/s1

InChIKeyQLVJIBPBOYHQMU-IDTSFGKNSA-N

MW248.32 g/mol

LogP1.60

Rot. Bonds1

About Phomophyllin E

Phomophyllin E (PubChem CID 139590001) has the molecular formula C₁₅H₂₀O₃ and a molecular weight of 248.32 g/mol. Its IUPAC name is (2R,6R,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name	Phomophyllin E
PubChem CID	139590001
Molecular Formula	C₁₅H₂₀O₃
Molecular Weight	248.32 g/mol
Exact Mass	248.14
IUPAC Name	(2R,6R,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILES	CC1=C2[C@H](O)C[C@]2(C)[C@H]2C[C@@](C)(CO)C=C2C1=O
InChI	InChI=1S/C15H20O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h4,10-11,16-17H,5-7H2,1-3H3/t10-,11+,14-,15+/m0/s1
InChIKey	QLVJIBPBOYHQMU-IDTSFGKNSA-N
XLogP	1.60
TPSA	57.53 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.32
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Phomophyllin E?

The IUPAC name of Phomophyllin E (CID 139590001) is (2R,6R,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one.

What is the SMILES notation for Phomophyllin E?

The canonical SMILES for Phomophyllin E is CC1=C2[C@H](O)C[C@]2(C)[C@H]2C[C@@](C)(CO)C=C2C1=O.

What is the InChIKey of Phomophyllin E?

The InChIKey is QLVJIBPBOYHQMU-IDTSFGKNSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h4,10-11,16-17H,5-7H2,1-3H3/t10-,11+,14-,15+/m0/s1.

What are the key properties of Phomophyllin E?

Phomophyllin E has a molecular weight of 248.32 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Phomophyllin E is sourced from PubChem (CID 139590001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 139590001 — identifiers, structure, computed properties (public domain)

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