2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate

About 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate

2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate (PubChem CID 171381380) has the molecular formula C27H35FO8 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate.

Molecular Properties

Compound Name	2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate
PubChem CID	171381380
Molecular Formula	C27H35FO8
Molecular Weight	506.57 g/mol
Exact Mass	506.23
IUPAC Name	2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate
SMILES	CC(O)COC(=O)C(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChI	InChI=1S/C27H35FO8/c1-14(29)13-34-22(33)21(32)27-20(35-23(2,3)36-27)11-18-17-7-6-15-10-16(30)8-9-24(15,4)26(17,28)19(31)12-25(18,27)5/h8-10,14,17-20,29,31H,6-7,11-13H2,1-5H3/t14?,17-,18-,19-,20+,24-,25-,26-,27-/m0/s1
InChIKey	WHDBEJZNBIJXNR-OIMNDWBDSA-N
XLogP	2.35
TPSA	119.36 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate?

The IUPAC name of 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate (CID 171381380) is 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate.

What is the SMILES notation for 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate?

The canonical SMILES for 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate is CC(O)COC(=O)C(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.

What is the InChIKey of 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate?

The InChIKey is WHDBEJZNBIJXNR-OIMNDWBDSA-N. The full InChI is InChI=1S/C27H35FO8/c1-14(29)13-34-22(33)21(32)27-20(35-23(2,3)36-27)11-18-17-7-6-15-10-16(30)8-9-24(15,4)26(17,28)19(31)12-25(18,27)5/h8-10,14,17-20,29,31H,6-7,11-13H2,1-5H3/t14?,17-,18-,19-,20+,24-,25-,26-,27-/m0/s1.

What are the key properties of 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate?

2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate has a molecular weight of 506.57 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropyl 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetate is sourced from PubChem (CID 171381380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).