(1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]

C20H27FO3 — CID 87601205

IUPAC(1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
SMILESC[C@]12CC=C3[C@@H](CCC45CC6(CC[C@@]34O5)OCCO6)[C@@H]1CC[C@H]2F
InChIInChI=1S/C20H27FO3/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h5,13-14,16H,2-4,6-12H2,1H3/t13-,14-,16+,17-,18?,20+/m0/s1
InChIKeyZCNGJZRPXCSUOV-ZJXOTAGVSA-N
MW334.43 g/mol
LogP3.92
Rot. Bonds

About (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]

(1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] (PubChem CID 87601205) has the molecular formula C20H27FO3 and a molecular weight of 334.43 g/mol. Its IUPAC name is (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene].

Molecular Properties

Compound Name(1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
PubChem CID87601205
Molecular FormulaC20H27FO3
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name(1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
SMILESC[C@]12CC=C3[C@@H](CCC45CC6(CC[C@@]34O5)OCCO6)[C@@H]1CC[C@H]2F
InChIInChI=1S/C20H27FO3/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h5,13-14,16H,2-4,6-12H2,1H3/t13-,14-,16+,17-,18?,20+/m0/s1
InChIKeyZCNGJZRPXCSUOV-ZJXOTAGVSA-N
XLogP3.92
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The IUPAC name of (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] (CID 87601205) is (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene].
What is the SMILES notation for (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The canonical SMILES for (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] is C[C@]12CC=C3[C@@H](CCC45CC6(CC[C@@]34O5)OCCO6)[C@@H]1CC[C@H]2F.
What is the InChIKey of (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The InChIKey is ZCNGJZRPXCSUOV-ZJXOTAGVSA-N. The full InChI is InChI=1S/C20H27FO3/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h5,13-14,16H,2-4,6-12H2,1H3/t13-,14-,16+,17-,18?,20+/m0/s1.
What are the key properties of (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
(1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] has a molecular weight of 334.43 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,6'R,9'S,10'S)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] is sourced from PubChem (CID 87601205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).